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• Hydration of Clays at the Molecular Scale: The Promising Perspective of Classical Density Functional Theory
  We report here how the hydration of complex surfaces can be efficiently studied thanks to recent advances in classical molecular density functional theory. This is illustrated on the example of the pyrophylite clay. After presenting the most recent advances, w…
  arxiv Guillaume Jeanmairet, Virginie Marry, Maximilien Levesque, Benjamin Rotenberg 等 2014-02-11T18:02:17Z 置信度 0.78 physics.chem-ph
• Energy flow in biological system: Bioenergy transduction of V1-ATPase molecular rotary motor from E. hirae
  We classify research fields in biology into those on flows of materials, energy, and information. As a representative energy transducing machinery in biology, our research target, V1-ATPase from a bacterium Enterococcus hirae, a typical molecular rotary motor …
  arxiv Ichiro Yamato, Takeshi Murata, Andrei Khrennikov 2017-05-27T21:31:53Z 置信度 0.78 q-bio.BMquant-ph
• How to obtain thermostatted ring polymer molecular dynamics from exact quantum dynamics and when to use it
  We obtain thermostatted ring polymer molecular dynamics (TRPMD) from exact quantum dynamics via Matsubara dynamics, a recently-derived form of linearization which conserves the quantum Boltzmann distribution. Performing a contour integral in the complex quantu…
  arxiv Timothy J. H. Hele 2015-08-24T14:17:56Z 置信度 0.78 physics.chem-phquant-ph
• Disordered vortex matter out of equilibrium: a Langevin molecular dynamics study
  We discuss the use of Langevin molecular dynamics in the investigation of the non-equilibrium properties of disordered vortex matter. Our special focus is set on values of system parameters that are realistic for disordered high-$T_c$ superconductors such as Y…
  arxiv Hiba Assi, Harshwardhan Chaturvedi, Ulrich Dobramysl, Michel Pleimling 等 2015-09-07T23:44:50Z 置信度 0.78 cond-mat.stat-mechcond-mat.supr-con
• Molecular Dynamics Simulations on Cloud Computing and Machine Learning Platforms
  Scientific computing applications have benefited greatly from high performance computing infrastructure such as supercomputers. However, we are seeing a paradigm shift in the computational structure, design, and requirements of these applications. Increasingly…
  arxiv Prateek Sharma, Vikram Jadhao 2021-11-11T21:20:26Z 置信度 0.78 cs.DCcond-mat.softcs.LGphysics.comp-ph
• A Molecular Implementation of the Least Mean Squares Estimator
  In order to function reliably, synthetic molecular circuits require mechanisms that allow them to adapt to environmental disturbances. Least mean squares (LMS) schemes, such as commonly encountered in signal processing and control, provide a powerful means to …
  arxiv Christoph Zechner, Mustafa Khammash 2017-01-03T08:55:23Z 置信度 0.78 q-bio.MN
• Optimal Design of a Molecular Recognizer: Molecular Recognition as a Bayesian Signal Detection Problem
  Numerous biological functions-such as enzymatic catalysis, the immune response system, and the DNA-protein regulatory network-rely on the ability of molecules to specifically recognize target molecules within a large pool of similar competitors in a noisy bioc…
  arxiv Yonatan Savir, Tsvi Tlusty 2010-07-26T18:19:13Z 置信度 0.78 q-bio.MNcs.ITphysics.bio-ph
• Open-architecture Implementation of Fragment Molecular Orbital Method for Peta-scale Computing
  We present our perspective and goals on highperformance computing for nanoscience in accordance with the global trend toward "peta-scale computing." After reviewing our results obtained through the grid-enabled version of the fragment molecular orbital method …
  arxiv Toshiya Takami, Jun Maki, Jun-ichi Ooba, Yuichi Inadomi 等 2007-01-11T04:49:00Z 置信度 0.78 cs.DCphysics.comp-ph
• Design of Geometric Molecular Bonds
  An example of a nonspecific molecular bond is the affinity of any positive charge for any negative charge (like-unlike), or of nonpolar material for itself when in aqueous solution (like-like). This contrasts specific bonds such as the affinity of the DNA base…
  arxiv David Doty, Andrew Winslow 2016-02-04T09:07:20Z 置信度 0.78 cs.ITcs.CGcs.ETq-bio.MN
• The two electron molecular bond revisited: from Bohr orbits to two-center orbitals
  In this review we first discuss extension of Bohr's 1913 molecular model and show that it corresponds to the large-D limit of a dimensional scaling (D-scaling) analysis, as developed by Herschbach and coworkers. In a separate but synergetic approach to the two…
  arxiv Goong Chen, Siu A. Chin, Yusheng Dou, Kishore T. Kapale 等 2005-08-24T01:49:39Z 置信度 0.78 physics.chem-ph
• Computation of electromagnetic properties of molecular ensembles
  We establish a link between quantum mechanical molecular simulations and the transfer matrix of a molecule. The transfer matrix (T-matrix) of an object provides a complete description of its electromagnetic response. Once the T-matrices of the individual compo…
  arxiv Ivan Fernandez-Corbaton, Carsten Rockstuhl, Wim Klopper 2018-04-22T08:41:16Z 置信度 0.78 physics.chem-phcond-mat.mes-hallphysics.optics
• The CDMS view on molecular data needs of Herschel, SOFIA, and ALMA
  The catalog section of the Cologne Database for Molecular Spectroscopy, CDMS, contains mostly rotational transition frequencies, with auxiliary information, of molecules observable in space. The frequency lists are generated mostly from critically evaluated la…
  arxiv Holger S P Müller, C P Endres, J Stutzki, S Schlemmer 2013-04-06T14:19:15Z 置信度 0.78 astro-ph.GAastro-ph.COastro-ph.IMphysics.atm-clus
• Anharmonic Infrared Spectra of Thermally Excited Pyrene(C$_{16}$H$_{10}$): the combined view of DFT-based GVPT2 with AnharmonicCaOs and approximate DFT molecular dynamics with DemonNano
  The study of the Aromatic Infrared Bands (AIBs) in astronomical environments has opened interesting spectroscopic questions on the effect of anharmonicity on the infrared (IR) spectrum of hot polycyclic aromatic hydrocarbons (PAHs) and related species in isola…
  arxiv Shubhadip Chakraborty, Giacomo Mulas, Mathias Rapacioli, Christine Joblin 2021-02-12T15:44:13Z 置信度 0.78 astro-ph.GAphysics.atm-clusphysics.chem-phphysics.comp-ph
• CRN++: Molecular Programming Language
  Synthetic biology is a rapidly emerging research area, with expected wide-ranging impact in biology, nanofabrication, and medicine. A key technical challenge lies in embedding computation in molecular contexts where electronic micro-controllers cannot be inser…
  arxiv Marko Vasic, David Soloveichik, Sarfraz Khurshid 2018-09-19T23:48:58Z 置信度 0.78 cs.ET
• Analog Computing for Molecular Dynamics
  Modern analog computers are ideally suited to solving large systems of ordinary differential equations at high speed with low energy consumtion and limited accuracy. In this article, we survey N-body physics, applied to a simple water model inspired by force f…
  arxiv Sven Köppel, Alexandra Krause, Bernd Ulmann 2021-07-13T12:14:58Z 置信度 0.78 physics.comp-phcs.ET
• Molecular Recognition as an Information Channel: The Role of Conformational Changes
  Molecular recognition, which is essential in processing information in biological systems, takes place in a crowded noisy biochemical environment and requires the recognition of a specific target within a background of various similar competing molecules. We c…
  arxiv Yonatan Savir, Tsvi Tlusty 2010-07-26T14:08:35Z 置信度 0.78 q-bio.BMcs.ITphysics.bio-ph
• Reverse Engineering of Molecular Networks from a Common Combinatorial Approach
  The understanding of molecular cell biology requires insight into the structure and dynamics of networks that are made up of thousands of interacting molecules of DNA, RNA, proteins, metabolites, and other components. One of the central goals of systems biolog…
  arxiv Bhaskar DasGupta, Paola Vera-Licona, Eduardo Sontag 2011-02-24T04:56:37Z 置信度 0.78 q-bio.MNcs.CEq-bio.QM
• Machine Learning Harnesses Molecular Dynamics to Discover New $μ$ Opioid Chemotypes
  Computational chemists typically assay drug candidates by virtually screening compounds against crystal structures of a protein despite the fact that some targets, like the $μ$ Opioid Receptor and other members of the GPCR family, traverse many non-crystallogr…
  arxiv Evan N. Feinberg, Amir Barati Farimani, Rajendra Uprety, Amanda Hunkele 等 2018-03-12T19:32:21Z 置信度 0.78 q-bio.BMstat.ML
• Paurush Praveen, Erfan Younesi and Martin Hofmann-Apitius
  The emergence of cross species interactions at protein level is a part of molecular mechanisms that lead to parasitic diseases. Comprehensive modelling can capture such interactions and could be useful to understand their pathophysiology and assist in identify…
  arxiv Modeling inter-species molecular cross-talks in three host- parasite systems by expansion of their sparse information space 2012-09-25T12:17:41Z 置信度 0.78 q-bio.MN
• The art of molecular computing: whence and whither
  An astonishingly diverse biomolecular circuitry orchestrates the functioning machinery underlying every living cell. These biomolecules and their circuits have been engineered not only for various industrial applications but also to perform other atypical func…
  arxiv Sahana Gangadharan, Karthik Raman 2021-02-12T17:15:18Z 置信度 0.78 q-bio.BMq-bio.MN
• Topical Review: Extracting Molecular Frame Photoionization Dynamics from Experimental Data
  Methods for experimental reconstruction of molecular frame (MF) photoionization dynamics, and related properties - specifically MF photoelectron angular distributions (PADs) and continuum density matrices - are outlined and discussed. General concepts are intr…
  arxiv Paul Hockett, Varun Makhija 2022-09-09T13:49:27Z 置信度 0.78 physics.chem-phquant-ph
• A Scheme for Molecular Computation of Maximum Likelihood Estimators for Log-Linear Models
  We propose a novel molecular computing scheme for statistical inference. We focus on the much-studied statistical inference problem of computing maximum likelihood estimators for log-linear models. Our scheme takes log-linear models to reaction systems, and th…
  arxiv Manoj Gopalkrishnan 2015-06-10T05:34:40Z 置信度 0.78 cs.NEmath.STq-bio.MN
• Molecular Electronics: From Physics to Computing
  Even if Moore's Law continues to hold, it will take about 250 years to fill the performance gap between present-day computer and the ultimate computer determined from the laws of physics alone. Information processing technology in the post-CMOS era will likely…
  arxiv Yongqiang Xue, Mark A. Ratner 2005-08-19T19:59:39Z 置信度 0.78 cond-mat.mes-hallcond-mat.mtrl-sci
• VUV Spectroscopic Study of the D^1ΠState of Molecular Deuterium
  The D^1Π_u - X^1Σ_g^+ absorption system of molecular deuterium has been re-investigated using the VUV Fourier -Transform (FT) spectrometer at the DESIRS beamline of the synchrotron SOLEIL and photon-induced fluorescence spectrometry (PIFS) using the 10 m norma…
  arxiv G. D. Dickenson, T. I. Ivanov, W. Ubachs, M. Roudjane 等 2013-01-03T10:35:17Z 置信度 0.78 physics.atm-clusquant-ph
• Variational approaches to quantum impurities: from the Fröhlich polaron to the angulon
  Problems involving quantum impurities, in which one or a few particles are interacting with a macroscopic environment, represent a pervasive paradigm, spanning across atomic, molecular, and condensed-matter physics. In this paper we introduce new variational a…
  arxiv Xiang Li, Giacomo Bighin, Enderalp Yakaboylu, Mikhail Lemeshko 2018-10-24T11:46:16Z 置信度 0.78 cond-mat.mes-hallcond-mat.quant-gasphysics.atm-clusphysics.atom-phphysics.chem-ph
• Few-shot Molecular Property Prediction: A Survey
  AI-assisted molecular property prediction has become a promising technique in early-stage drug discovery and materials design in recent years. However, due to high-cost and complex wet-lab experiments, real-world molecules usually experience the issue of scarc…
  arxiv Zeyu Wang, Tianyi Jiang, Huanchang Ma, Yao Lu 等 2025-10-10T01:24:54Z 置信度 0.78 cs.CE
• Radiative transfer and molecular data for astrochemistry (Review)
  The estimation of molecular abundances in interstellar clouds from spectroscopic observations requires radiative transfer calculations, which depend on basic molecular input data. This paper reviews recent developments in the fields of molecular data and radia…
  arxiv Floris van der Tak 2011-07-18T07:22:10Z 置信度 0.78 astro-ph.IM
• Complex Workflow Management and Integration of Distributed Computing Resources by Science Gateway Portal for Molecular Dynamics Simulations in Materials Science
  The "IMP Science Gateway Portal" (http://scigate.imp.kiev.ua) for complex workflow management and integration of distributed computing resources (like clusters, service grids, desktop grids, clouds) is presented. It is created on the basis of WS-PGRADE and gUS…
  arxiv Yuri Gordienko, Lev Bekenov, Olexandr Gatsenko, Elena Zasimchuk 等 2014-04-22T11:34:04Z 置信度 0.78 cs.CEcond-mat.mtrl-scics.DC
• On Molecular Flow Velocity Meters
  Flow velocity is an important characteristic of the fluidic mediums. In this paper, we introduce a molecular based flow velocity meter consisting of a molecule releasing node and a receiver that counts these molecules. We consider both flow velocity detection …
  arxiv Maryam Farahnak-Ghazani, Mahtab Mirmohseni, Masoumeh Nasiri-Kenari 2020-07-05T15:13:08Z 置信度 0.78 cs.IT
• Oscillations in molecular motor assemblies
  Autonomous oscillations in biological systems may have a biochemical origin or result from an interplay between force-generating and visco-elastic elements. In molecular motor assemblies the force-generating elements are molecular engines and the visco-elastic…
  arxiv Andrej Vilfan, Erwin Frey 2005-08-04T07:11:16Z 置信度 0.78 physics.bio-phcond-mat.softq-bio.SC
• A Computational Approach for the Characterization of Airborne Pathogen Transmission in Turbulent Molecular Communication Channels
  Airborne pathogen transmission mechanisms play a key role in the spread of infectious diseases such as COVID-19. In this work, we propose a computational fluid dynamics (CFD) approach to model and statistically characterize airborne pathogen transmission via p…
  arxiv Fatih Gulec, Falko Dressler, Andrew W. Eckford 2023-05-02T13:40:13Z 置信度 0.78 physics.flu-dyneess.SPphysics.med-ph
• Thermoelectricity in molecular junctions with harmonic and anharmonic modes
  We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two limiting situations: (…
  arxiv Bijay Kumar Agarwalla, Jian-Hua Jiang, Dvira Segal 2015-06-09T21:05:23Z 置信度 0.78 cond-mat.mes-hallcond-mat.stat-mech
• Reduced surface: An efficient way to compute molecular surfaces
  Because of their wide use in molecular modeling, methods to compute molecular surfaces have received a lot of interest in recent years. However, most of the proposed algorithms compute the analytical representation of only the solvent-accessible surface. There…
  openalex Michel F. Sanner, Arthur J. Olson, Jean-Claude Spehner 1996-03-01 置信度 0.72 Molecular graphicsSurface (topology)Representation (politics)Set (abstract data type)Solvent
• Scalable molecular dynamics with NAMD
  NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD scales to hundreds of processors on high-end parallel platforms, as well as tens of processors on low-cost commodity clusters, and also runs…
  openalex J. C. Phillips, Rosemary Braun, Wei Wang, James C. Gumbart 等 2005-10-12 置信度 0.72 Computer scienceScalabilitySoftwareMolecular dynamicsField (mathematics)
• Molecular logic and computing
  openalex A. Prasanna de Silva, Seiichi Uchiyama 2007-07-01 置信度 0.72 Computer scienceLogic gateComputationProcess (computing)Unconventional computing
• MEGA12: Molecular Evolutionary Genetic Analysis Version 12 for Adaptive and Green Computing
  We introduce the 12th version of the Molecular Evolutionary Genetics Analysis (MEGA12) software. This latest version brings many significant improvements by reducing the computational time needed for selecting optimal substitution models and conducting bootstr…
  openalex Sudhir Kumar, Glen Stecher, Michael Suleski, Maxwell Sanderford 等 2024-12-01 置信度 0.72 BiologyAdaptive evolutionEvolutionary biologyMolecular evolutionComputational biology
• Molecular Computing
  openalex Michael Conrad 1990-01-01 置信度 0.72 Computer science
• MEGA11: Molecular Evolutionary Genetics Analysis Version 11
  Abstract The Molecular Evolutionary Genetics Analysis (MEGA) software has matured to contain a large collection of methods and tools of computational molecular evolution. Here, we describe new additions that make MEGA a more comprehensive tool for building tim…
  openalex Koichiro Tamura, Glen Stecher, Sudhir Kumar 2021-04-22 置信度 0.72 BiologySampling (signal processing)Computer scienceGraphical user interfaceNode (physics)
• Comparison of simple potential functions for simulating liquid water
  Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: Bernal–Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P. Comparisons …
  openalex William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura, Roger Impey 等 1983-07-15 置信度 0.72 Neutron diffractionWater modelMolecular dynamicsMonte Carlo methodWater dimer
• GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
  GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules. It provides a rich set of calculation types, preparation and analysis tools. Several advanced techniques for free…
  openalex M Abraham, Teemu J. Murtola, Roland Schulz, Szilárd Páll 等 2015-07-16 置信度 0.72 Computer scienceParallelism (grammar)Parallel computingData parallelismSupercomputer
• A unified formulation of the constant temperature molecular dynamics methods
  Three recently proposed constant temperature molecular dynamics methods by: (i) Nosé (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 48, 1818 (1982)], and Evans and Morriss [Chem. Phys. 77, 63 (1983)]; and (iii) Haile and Gupta [J. Chem. Ph…
  openalex Shūichi Nosé 1984-07-01 置信度 0.72 Canonical ensembleConstant (computer programming)Molecular dynamicsMomentum (technical analysis)Distribution (mathematics)
• PRIRODA-04: a quantum-chemical program suite. New possibilities in the study of molecular systems with the application of parallel computing
  openalex Dimitri N. Laikov, Yu. A. Ustynyuk 2005-03-01 置信度 0.72 SuiteQuantum chemicalCoupled clusterChemistryPerturbation theory (quantum mechanics)
• Molecular Computing
  The next great change in computer science and information technology will come from mimicking the techniques by which biological organisms process information. To do this computer scientists must draw on expertise in subjects not usually associated with their …
  openalex 2003-08-29 置信度 0.72 Computer scienceDNA computingField (mathematics)NanotechnologyData science
• Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
  A contracted Gaussian basis set (6-311G**) is developed by optimizing exponents and coefficients at the Mo/ller–Plesset (MP) second-order level for the ground states of first-row atoms. This has a triple split in the valence s and p shells together with a sing…
  openalex R. Krishnan, J. Stephen Binkley, Rolf Seeger, John A. Pople 1980-01-01 置信度 0.72 Basis setWave functionGaussianValence (chemistry)Basis (linear algebra)
• Molecular computing: the lock-key paradigm
  Molecular computers are natural or artificial systems in which macromolecules individually mediate critical information-processing functions. Biological organisms are the naturally occurring examples. Their information-processing virtuosity traces ultimately t…
  openalex Michael Conrad 1992-11-01 置信度 0.72 Computer scienceKey (lock)Lock (firearm)Context (archaeology)DNA computing
• Theoretical Studies of Mixed-Valence Transition Metal Complexes for Molecular Computing
  Possible molecular implementations of quantum-dot cellular automata (QCA) with mixed-valence ruthenium complexes are discussed. A study of the geometric and electronic structures of three mixed-valence ruthenium dimers has been done using ab initio Hartree−Foc…
  openalex Sonja Braun‐Sand, Olaf Wiest 2002-12-17 置信度 0.72 Valence (chemistry)ChemistryRutheniumAb initioDensity functional theory
• GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
  Molecular simulation is an extremely useful, but computationally very expensive tool for studies of chemical and biomolecular systems. Here, we present a new implementation of our molecular simulation toolkit GROMACS which now both achieves extremely high perf…
  openalex Berk Hess, Carsten Kutzner, David van der Spoel, Erik Lindahl 2008-02-02 置信度 0.72 Computer scienceScalabilityAlgorithmComputational scienceNode (physics)
• Spectral hole burning and molecular computing
  The new concept of molecular computing based on spectral hole burning, the interaction of molecular energy levels with an externally applied electric field and the interferometric properties of holography, is presented. Data stored in the form of 2-D arrays ar…
  openalex Urs P. Wild, Alois Renn, Cosimo De, Stefan Bernet 1990-10-10 置信度 0.72 HolographyOpticsElectric fieldInterferometryHolographic interferometry
• GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
  MOTIVATION: Molecular simulation has historically been a low-throughput technique, but faster computers and increasing amounts of genomic and structural data are changing this by enabling large-scale automated simulation of, for instance, many conformers or mu…
  openalex Sander Pronk, Szilárd Páll, Roland Schulz, Per Larsson 等 2013-02-13 置信度 0.72 Computer scienceMassively parallelSoftwareThroughputComputational science
• The HITRAN2016 molecular spectroscopic database
  The HITRAN database is a compilation of molecular spectroscopic parameters. It was established in the early 1970s and is used by various computer codes to predict and simulate the transmission and emission of light in gaseous media (with an emphasis on terrest…
  openalex Iouli E. Gordon, Laurence S. Rothman, C. Hill, Roman V. Kochanov 等 2017-07-04 置信度 0.72 HITRANComputer scienceDatabaseRotation formalisms in three dimensionsAbsorption spectroscopy
• MEGA3: Integrated software for Molecular Evolutionary Genetics Analysis and sequence alignment
  With its theoretical basis firmly established in molecular evolutionary and population genetics, the comparative DNA and protein sequence analysis plays a central role in reconstructing the evolutionary histories of species and multigene families, estimating r…
  openalex Sudhir Kumar 2004-01-01 置信度 0.72 Multiple sequence alignmentMolecular evolutionPhylogenetic treeAlignment-free sequence analysisDNA sequencing
• GEPOL: An improved description of molecular surfaces II. Computing the molecular area and volume
  Abstract The algorithm used by the program GEPOL for a finer description of molecular surface (for a fast calculation of molecular area and volume and for an efficient selection of sampling points) is presented in detail. Different types of surfaces such as va…
  openalex Estanislao Silla, Iñaki Tuñón, Juan-Luis Pascual-Ahuir 1991-11-01 置信度 0.72 Surface (topology)Intersection (aeronautics)Volume (thermodynamics)Point (geometry)Scalar (mathematics)
• Quantum-dot cellular automata: an architecture for molecular computing
  The quantum-dot cellular automata (QCA) paradigm is a revolutionary approach to molecular-scale computing which represents binary information using the charge configuration of nanostructures in lieu of current switching devices. The basic building-block of QCA…
  openalex Enrique P. Blair, Craig S. Lent 2003-01-01 置信度 0.72 Quantum dot cellular automatonCellular automatonQuantum cellular automatonComputer scienceLogic gate
• 3D Slicer as an image computing platform for the Quantitative Imaging Network
  openalex Andriy Fedorov, Reinhard Beichel, Jayashree Kalpathy–Cramer, Julien Finet 等 2012-07-07 置信度 0.72 Computer scienceVisualizationWorkstationSoftwareContext (archaeology)
• Comprehensive molecular characterization of gastric adenocarcinoma
  Gastric cancer is a leading cause of cancer deaths, but analysis of its molecular and clinical characteristics has been complicated by histological and aetiological heterogeneity. Here we describe a comprehensive molecular evaluation of 295 primary gastric ade…
  openalex Adam J. Bass, Vésteinn Thórsson, Ilya Shmulevich, Sheila M. Reynolds 等 2014-07-23 置信度 0.72 Microsatellite instabilityCancer researchChromosome instabilityBiologyCancer
• Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
  The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for both torsional and nonbonded energetics have been derived, while the bond stretching and angle bending parameters have been adopte…
  openalex William L. Jorgensen, David S. Maxwell, Julian Tirado‐Rives 1996-11-13 置信度 0.72 ChemistryForce field (fiction)OPLSAb initioMolecule
• Engineering a Biological Neural Network for Neuromorphic Computing
  Abstract We introduce a Bio-adaptive Processing Unit (BPU) based on a two-reservoir microtunnel Brain-on-Chip with electrophysiological readout. We fabricated and validated three independent devices, demonstrating that human stem cell-derived ( Ngn2+ hiPSCs) c…
  europepmc Guillem Monsó, Burcu Gumuscu, Regina Luttge 2026 置信度 0.80
• Phase-field approach to cellular blebbing.
  Bulges in the plasma membrane of cells known as blebs can form spontaneously in a wide range of biological processes, but what controls their shape and stability remains incompletely understood. To address this we introduce a dual phase-field model with couple…
  europepmc 2026 置信度 0.80
• Arabidopsis growth and reproduction require UDP-arabinofuranose import into the Golgi apparatus.
  The nucleotide sugar UDP-L-arabinofuranose is made in the cytosol through the interconversion of UDP-L-arabinopyranose by UDP-arabinomutases and subsequently transported into the Golgi lumen by nucleotide sugar transporters to provide substrate for arabinosylt…
  europepmc 2026 置信度 0.80
• Hafnium-Based Ferroelectric Post-Moore Electronics: Device Physics, Integration Architectures, and Neuromorphic System Implementation.
  Hafnium-based ferroelectric (Hf-FEs) materials overcome the limitations of perovskite ferroelectric materials. Owing to their compatibility with the complementary metal-oxide-semiconductor process and high scalability, Hf-FEs devices have driven the developmen…
  europepmc 2026 置信度 0.80
• Triboelectric Wearable Sensors for Human-Centric Smart Electronics: From Self-Powered Sensing to Artificial Intelligence-Assisted Human-Machine Interface Systems.
  As intelligent electronics become increasingly integrated into daily life, health care, virtual interaction, and assistive systems, human-machine interfaces (HMIs) require sensing platforms that are not only wearable and self-powered but also capable of transl…
  europepmc 2026 置信度 0.80
• Polygenic and monogenic adaptation drive evolutionary rescue at different magnitudes of environmental change.
  Understanding the genetic basis of rapid adaptation is key to predicting species' evolutionary responses to environmental change. However, it is still debatable whether many small-effect mutations or a few large-effect mutations underlie rapid adaptation, and …
  europepmc 2026 置信度 0.80
• CWAGS: multi-trait genomic selection using channel weighted attention convolutional network.
  Background Genomic selection serves as an effective approach to accelerate the improvement of agronomic traits in crops. However, as a core technique in modern crop breeding, genomic selection still faces many challenges in capturing complex interactions among…
  europepmc 2026 置信度 0.80
• Mercapto-methylimidazole molecular memristors for high-performance resistive switching and artificial synaptic emulation.
  Organic molecule-based memristive devices are promising candidates for next-generation data storage devices due to their scalability and low cost. This work discusses a resistive memory device based on a small organic molecule 2-mercapto-1-methylimidazole (MMI…
  europepmc 2026 置信度 0.80
• APASA: adaptive selection of informative peritumoral regions for improved automated cancer lesion analysis.
  Precise cancer lesion analysis in medical imaging critically depends on the accurate definition of regions of interest (ROIs), which directly influence diagnostic and clinical outcomes. While peritumoral features are known to enhance lesion characterization, e…
  europepmc 2026 置信度 0.80
• Signal-to-Noise Ratio Measures Efficacy of Biological Computing Devices and Circuits.
  Engineering biological cells to perform computations has a broad range of important potential applications, including precision medical therapies, biosynthesis process control, and environmental sensing. Implementing predictable and effective computation, howe…
  europepmc Jacob Beal 2015 置信度 0.80 Computer scienceNoise (video)ComputationProcess (computing)SIGNAL (programming language)
• Forecast calls for clouds over biological computing.
  europepmc Mike May 2010 置信度 0.80 Cloud computingComputer scienceData scienceMeteorologyGeography
• Neuronal cultures playing Pong: First steps toward advanced screening and biological computing.
  In this issue of Neuron, Kagan et al. 1 implement learning-in-a-dish as an important step toward organoid intelligence. These systems may complement the study of molecular and cellular mechanisms of cognition and allow innovations in pharmacological and toxico…
  europepmc Lena Smirnova, Thomas Härtung, Thomas Hartung 2022 置信度 0.80 NeuroscienceComplement (music)OrganoidComputer scienceCognition
• Coupled oscillators for computing: A review and perspective
  Coupled oscillators are highly complex dynamical systems, and it is an intriguing concept to use this oscillator dynamics for computation. The idea is not new, but is currently the subject to intense research as part of the quest for “beyond Moore” electronic …
  semanticscholar G. Csaba, W. Porod, György Csaba, Wolfgang Porod 2020-01-03 置信度 0.74 Perspective (graphical)Computer scienceDynamical systems theoryFocus (optics)Computation
• In-memory computing on a photonic platform
  Nonvolatile multilevel phase-change memories on integrated photonic devices enable all-optical direct in-memory multiplications. Collocated data processing and storage are the norm in biological computing systems such as the mammalian brain. As our ability to …
  semanticscholar C. Ríos, N. Youngblood, Zengguang Cheng, M. L. Gallo 等 2018-01-18 置信度 0.74 Science Advances
• Reservoir computing with biocompatible organic electrochemical networks for brain-inspired biosignal classification
  Biocompatible artificial neural networks allow the monitoring and recognition of malign patterns in biosignals. Early detection of malign patterns in patients’ biological signals can save millions of lives. Despite the steady improvement of artificial intellig…
  semanticscholar Matteo Cucchi, Christopher Gruener, Lautaro N. Petrauskas, Peter Steiner 等 2021-08-01 置信度 0.74 Science Advances
• Stimuli‐Responsive Memristive Materials for Artificial Synapses and Neuromorphic Computing
  Neuromorphic computing holds promise for building next‐generation intelligent systems in a more energy‐efficient way than the conventional von Neumann computing architecture. Memristive hardware, which mimics biological neurons and synapses, offers high‐speed …
  semanticscholar Hongyu Bian, Y. Goh, Yuxia Liu, Haifeng Ling 等 2021-04-09 置信度 0.74 Advances in MaterialsNeuromorphic engineeringVon Neumann architectureMemristorComputer science
• Ferroelectric polymers for neuromorphic computing
  The last few decades have witnessed the rapid development of electronic computers relying on von Neumann architecture. However, due to the spatial separation of the memory unit from the computing processor, continuous data movements between them result in inte…
  semanticscholar Xuezhong Niu, B. Tian, Qiuxiang Zhu, B. Dkhil 等 2022-06-01 置信度 0.74 Applied Physics Reviews
• Electrolyte-gated transistors for synaptic electronics, neuromorphic computing, and adaptable biointerfacing
  Functional emulation of biological synapses using electronic devices is regarded as the first step toward neuromorphic engineering and artificial neural networks (ANNs). Electrolyte-gated transistors (EGTs) are mixed ionic–electronic conductivity devices capab…
  semanticscholar Haifeng Ling, D. Koutsouras, Setareh Kazemzadeh, Y. van de Burgt 等 2020-01-16 置信度 0.74 Applied Physics ReviewsNeuromorphic engineeringComputer scienceElectronicsTransistor
• SuperMind: a survey of the potential of superconducting electronics for neuromorphic computing
  Neuromorphic computing is a broad field that uses biological inspiration to address computing design. It is being pursued in many hardware technologies, both novel and conventional. We discuss the use of superconductive electronics for neuromorphic computing a…
  semanticscholar Michael L Schneider, Emily A Toomey, G. Rowlands, J. Shainline 等 2022-01-19 置信度 0.74 Superconductors Science and Technology
• Emerging Artificial Synaptic Devices for Neuromorphic Computing
  Abstract In today's era of big‐data, a new computing paradigm beyond today's von‐Neumann architecture is needed to process these large‐scale datasets efficiently. Inspired by the brain, which is better at complex tasks than even supercomputers with much better…
  semanticscholar Qingzhou Wan, M. Sharbati, John R. Erickson, Yanhao Du 等 2019-03-06 置信度 0.74 Advanced Materials & TechnologiesNeuromorphic engineeringComputer scienceVon Neumann architectureArtificial neural network
• Imaging and computing with disorder
  semanticscholar S. Gigan 2022-09-01 置信度 0.74 Nature Physics
• Organic Synapses for Neuromorphic Electronics: From Brain-Inspired Computing to Sensorimotor Nervetronics.
  Living organisms have a long evolutionary history that has provided them with functions and structures that enable them to survive in their environment. The goal of biomimetic technology is to emulate these traits of living things. Research in bioinspired elec…
  semanticscholar Yeongjun Lee, Tae‐Woo Lee 2019-03-21 置信度 0.74 Accounts of Chemical ResearchNeuromorphic engineeringSensory systemNeuroscienceComputer science
• A Flexible Mott Synaptic Transistor for Nociceptor Simulation and Neuromorphic Computing
  Designing transparent flexible electronics with multi‐biological neuronal functions and superior flexibility is a key step to establish wearable artificial intelligence equipment. Here, a flexible ionic gel‐gated VO2 Mott transistor is developed to simulate th…
  semanticscholar Xing Deng, Siqi Wang, Yu-Xiang Liu, N. Zhong 等 2021-03-30 置信度 0.74 Advanced Functional Materials
• Computing the structural influence matrix for biological systems
  semanticscholar Giulia Giordano, Christian Cuba Samaniego, Elisa Franco, F. Blanchini 等 2015-09-22 置信度 0.74 Journal of Mathematical BiologyVariable (mathematics)Sign (mathematics)Steady state (chemistry)Mathematics
• SparkSW: Scalable Distributed Computing System for Large-Scale Biological Sequence Alignment
  The Smith-Waterman (SW) algorithm is universally used for a database search owing to its high sensitively. The widespread impact of the algorithm is reflected in over 8000 citations that the algorithm has received in the past decades. However, the algorithm is…
  semanticscholar Guoguang Zhao, Cheng Ling, Donghong Sun 2015-05-01 置信度 0.74 2015 15th IEEE/ACM International Symposium on Cluster, Cloud and Grid ComputingScalabilityComputer scienceWorkstationSPARK (programming language)
• Memristor with Ag‐Cluster‐Doped TiO2 Films as Artificial Synapse for Neuroinspired Computing
  Abstract Memristor, based on the principle of biological synapse, is recognized as one of the key devices in confronting the bottleneck of classical von Neumann computers. However, conventional memristors are difficult to continuously adjust the conduction and…
  semanticscholar Xiaobing Yan, Jianhui Zhao, Sen Liu, Zhenyu Zhou 等 2017-11-24 置信度 0.74 MemristorMaterials scienceNeuromorphic engineeringNanoclustersNanotechnology
• Computing Biological Model Parameters by Parallel Statistical Model Checking
  semanticscholar Toni Mancini, E. Tronci, Ivano Salvo, F. Mari 等 2015-01-01 置信度 0.74 International Work-Conference on Bioinformatics and Biomedical EngineeringComputer scienceComputationDependency (UML)Parameter space
• A biological perspective on evolutionary computation
  semanticscholar R. Miikkulainen, S. Forrest 2021-01-01 置信度 0.74 Nature Machine Intelligence
• Silk Protein Based Volatile Threshold Switching Memristors for Neuromorphic Computing
  Memristors based neuromorphic devices can efficiently process complex information and fundamentally overcome the bottleneck of traditional computing based on von Neumann architecture. Meanwhile, natural biomaterials have attracted significant attention for bio…
  semanticscholar Momo Zhao, Saisai Wang, Dingwei Li, Rui Wang 等 2022-01-04 置信度 0.74 Advanced Electronic Materials
• Memristive Synapses and Neurons for Bioinspired Computing
  Abstract To realize highly efficient neuromorphic computing that is comparable to biological counterparts, bioinspired computing systems, consisting of biorealistic artificial synapses and neurons, are developed with memristive devices with native dynamics res…
  semanticscholar Rui Yang, He-Ming Huang, Xin Guo, Heming Huang 2019-08-14 置信度 0.74 Advanced Electronic MaterialsNeuromorphic engineeringNeuroscienceMemristorComputer science
• Brain-inspired computing with resistive switching memory (RRAM): Devices, synapses and neural networks
  The human brain can perform advanced computing tasks, such as learning, recognition, and cognition, with extremely low power consumption and low frequency of neuronal spiking. This is attributed to the highly-parallel and the event-driven scheme of computation…
  semanticscholar D. Ielmini, Daniele Ielmini 2018-01-09 置信度 0.74 Neuromorphic engineeringResistive random-access memoryComputer scienceScalabilityNanodevice
• Reproducible Ultrathin Ferroelectric Domain Switching for High‐Performance Neuromorphic Computing
  Neuromorphic computing consisting of artificial synapses and neural network algorithms provides a promising approach for overcoming the inherent limitations of current computing architecture. Developments in electronic devices that can accurately mimic the syn…
  semanticscholar Jian-kun Li, C. Ge, Jian‐yu Du, Can Wang 等 2019-12-18 置信度 0.74 Advances in MaterialsNeuromorphic engineeringMNIST databaseMemristorMaterials science
• Levenshtein Distance, Sequence Comparison and Biological Database Search
  Levenshtein edit distance has played a central role—both past and present—in sequence alignment in particular and biological database similarity search in general. We start our review with a history of dynamic programming algorithms for computing Levenshtein d…
  semanticscholar B. Berger, M. Waterman, Y. Yu, Bonnie Berger 等 2020-05-21 置信度 0.74 IEEE Transactions on Information TheoryLevenshtein distanceEdit distanceNearest neighbor searchHeuristics
• Tables, Factors and Formulas for Computing Respiratory Exchange and Biological Transformations of Energy
  semanticscholar T. Carpenter 2008-01-02T22:44:50Z 置信度 0.74 Nature
• Self-powered artificial auditory pathway for intelligent neuromorphic computing and sound detection
  Abstract Human auditory system is one of the most efficient and important biological system for human beings. To reproduce this system with electronic devices would profoundly advance artificial nervous system. However, emulating this system requires a complex…
  semanticscholar Yaqian Liu, Enlong Li, Xiumei Wang, Qizhen Chen 等 2020-12-01 置信度 0.74
• Prospect of Spintronics in Neuromorphic Computing
  Neuromorphic computing emulates a biological brain at different levels of the computer hierarchy by exploiting brain‐inspired principles in designing novel devices, algorithms, and architectures. It is believed to have a lower power budget and a higher efficie…
  semanticscholar Jing Zhou, Jingsheng Chen 2021-06-25 置信度 0.74 Advanced Electronic Materials
• Bio-inspired computing: Algorithms review, deep analysis, and the scope of applications
  Abstract Bio-inspired computing represents the umbrella of different studies of computer science, mathematics, and biology in the last years. Bio-inspired computing optimization algorithms is an emerging approach which is based on the principles and inspiratio…
  semanticscholar A. Darwish, Ashraf Darwish 2018-06-19 置信度 0.74 Future Computing and Informatics JournalComputer scienceOptimization problemSwarm intelligenceMetaheuristic
• A Survey of Nature-Inspired Computing
  Nature-inspired computing is a type of human-designed computing motivated by nature, which is based on the employ of paradigms, mechanisms, and principles underlying natural systems. In this article, a versatile and vigorous bio-inspired branch of natural comp…
  semanticscholar Bosheng Song, Kenli Li, David Orellana-Martín, M. Pérez-Jiménez 等 2021-02-11 置信度 0.74 ACM Computing Surveys
• Surrogate gradients for analog neuromorphic computing
  Significance Neuromorphic systems aim to accomplish efficient computation in electronics by mirroring neurobiological principles. Taking advantage of neuromorphic technologies requires effective learning algorithms capable of instantiating high-performing neur…
  semanticscholar Benjamin Cramer, Sebastian Billaudelle, Simeon Kanya, Aron Leibfried 等 2020-06-12 置信度 0.74 Proceedings of the National Academy of Sciences of the United States of America
• Brain connectivity meets reservoir computing
  The connectivity of Artificial Neural Networks (ANNs) is different from the one observed in Biological Neural Networks (BNNs). Can the wiring of actual brains help improve ANNs architectures? Can we learn from ANNs about what network features support computati…
  semanticscholar Fabrizio Damicelli, C. Hilgetag, A. Goulas 2021-01-22 置信度 0.74 bioRxiv
• The Promise and Challenge of Stochastic Computing
  Stochastic computing (SC) is an unconventional method of computation that treats data as probabilities. Typically, each bit of an N-bit stochastic number (SN) Xis randomly chosen to be 1 with some probability pX, and X is generated and processed by conventiona…
  semanticscholar Armin Alaghi, Weikang Qian, J. Hayes, John P. Hayes 2017-11-28 置信度 0.74 IEEE Transactions on Computer-Aided Design of Integrated Circuits and SystemsStochastic computingComputer scienceMassively parallelDecoding methods
• Synthetic Systems Powered by Biological Molecular Motors.
  Biological molecular motors (or biomolecular motors for short) are nature's solution to the efficient conversion of chemical energy to mechanical movement. In biological systems, these fascinating molecules are responsible for movement of molecules, organelles…
  semanticscholar Gadiel Saper, H. Hess, Henry Hess 2019-09-11 置信度 0.74 Chemical ReviewsMolecular motorNanotechnologyComputer scienceBiochemical engineering
• Biological Computing as a Translational Platform for Delirium and Adaptive Network Failure: A Perspective from Anesthesia and Critical Care Medicine
  Delirium remains one of the most pervasive yet least understood forms of acute brain dysfunction in perioperative and intensive care medicine, associated with substantial short-term mortality, prolonged intensive care unit stays, and persistent long-term cogni…
  europepmc Antonio Romanelli 2026 置信度 0.80
• Minding the gap between artificial and biological computing paradigms for biologically loyal AI.
  The theoretical foundation of neuroscience differs from that of artificial intelligence, and to bridge this gap with AI, we would need a new computing paradigm that describes both fields well. The gap came from mathematicians' invention of computability theory…
  europepmc 2025 置信度 0.80