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• Breaking Barriers in Large Classes: Using Cloud Computing and Computational Biology to Implement Research-Inspired Curricula in Biochemistry I.
  Course-based undergraduate research experiences (CUREs) are a high impact instructional approach but are challenging to implement in large lecture courses due to class size and content demands. We describe the evolution of a research-inspired project in a larg…
  europepmc 2026 置信度 0.80
• Scientific computing in the age of agentic AI: an exploratory field report
  Scientific computing has become a central component of modern scientific discovery. Yet many computational tools are developed by small, specialized teams under incentives that encourage the release of rapidly prototyped tooling without commensurate attention …
  europepmc 2026 置信度 0.80
• Adsorption and Sulfur-Selective Photooxidation of Cysteine on Anatase TiO<sub>2</sub>(101).
  Understanding how multifunctional amino acids interact with photocatalytic oxide surfaces is essential to controlling their interfacial redox chemistry. Here, we combine scanning tunneling microscopy (STM), X-ray photoelectron spectroscopy (XPS), Fourier-trans…
  europepmc 2026 置信度 0.80
• Layerwise stratification and band reordering in twisted multilayer MoTe<sub>2</sub>.
  We introduce a physics-informed training-data generation strategy that efficiently captures the complete interlayer interactions in multilayer moiré systems, enabling a machine-learning force field transferable across layer numbers and stacking configurations,…
  europepmc 2026 置信度 0.80
• Accelerating Free Energy Exploration Using Parallelizable Gaussian Accelerated Molecular Dynamics (ParGaMD).
  Though "enhanced sampling methods," a class of computational tools, can help accelerate the exploration of the system's configuration space and dynamics in molecular dynamics (MD) simulations, obtaining accurate thermodynamic and kinetic properties of large sy…
  europepmc 2026 置信度 0.80
• Molecular Insights into the Transition from Elastohydrodynamic to Boundary Lubrication: Unveiling Mechanistic Changes.
  The continued miniaturization of mechanical systems under increasing loads confines lubricants to only a few molecular layers, driving a transition from elastohydrodynamic lubrication (EHL) to boundary lubrication (BL) governed by molecular-scale transport mec…
  europepmc 2026 置信度 0.80
• Molecular computing by PNA:PNA duplex formation.
  Molecular computing is potentially one of the most powerful tools for the development of massive parallel computing protocols. In the present paper, a first example of the use of PNA:PNA interactions in molecular computing is described. A series of short PNA s…
  europepmc 2011 置信度 0.80
• In-Material Self-Adaptive Dynamic Encoding in FeO<sub>x</sub> Optomemory Device for Real-Time Analog Signal Processing.
  In-sensor vision computing system as an emerging edge computing platform shows great potential to process dynamic information. However, it still requires an electric to reset weight, largely limiting its capability in processing complex signals. Here we propos…
  europepmc 2026 置信度 0.80
• Self-assembled contacts for high-yield molecular devices.
  With their atomic precision and synthetically tailorable properties, molecules offer new possibilities for emerging computing, sensing, optical and quantum technologies. However, the scalable, damage-free integration of molecules into active devices with atomi…
  europepmc 2026 置信度 0.80
• Molecular computing: DNA as a logic operator.
  europepmc 2011 置信度 0.80
• Molecular Interactions of Pyridine With Water: A Combined DFT Benchmarking and QTAIM Analysis.
  The microsolvation of pyridine (C 5 H 5 N) by water molecules was investigated systematically through a comprehensive exploration of the conformational landscape of the PYR(H 2 O) n clusters ( n=1-10 ) at the MN12SX-D3/def2-TZVP level of density functional the…
  europepmc 2026 置信度 0.80
• Chiral Molecular Intercalation Enables Light-Controlled 2D Multiferroic Heterostructures.
  Chiral materials and multiferroics offer symmetry-controlled electronic and magnetic functionalities, yet their integration in two-dimensional systems remains challenging due to the difficulty of simultaneously sustaining chirality, ferroelectricity, and ferro…
  europepmc 2026 置信度 0.80
• Mechanistic Insights Into Metal Binding in the Aggregation Pathway of an Immunoglobulin Light Chain Protein.
  Cardiac antibody light chain (AL) amyloidosis is characterized by the deposition of light chain (LC) variable domain (V L ) protein in the heart. Transition metals such as copper and zinc have been suggested to enhance the toxicity of circulating soluble LCs. …
  europepmc 2026 置信度 0.80
• Tunable Redox Dynamics of Organic Electrochemical Transistors for High-Performance Parallel Reservoir Computing.
  Organic electrochemical transistor (OECT) performance is determined by the channel material's ability to transport both ions and electrons. However, many high-mobility organic semiconductors are hydrophobic and ion-impermeable, which limits their electrochemic…
  europepmc 2026 置信度 0.80
• Quantum computing applications in drug discovery.
  In early drug discovery, virtual screening based on deep learning, virtual screening based on molecular docking, and molecular dynamics are three widely used computational strategies, but they always face a trade-off between throughput, search stability, and p…
  europepmc 2026 置信度 0.80
• Long-Range Dispersion Governs the Behavior of Near-Critical Fluids: Universal Scaling and Implications for Accurate Molecular Simulation.
  Computer simulations of near-critical and supercritical fluids often deviate from experimental results, a discrepancy commonly attributed to force-field resolutions and inaccuracies. We demonstrate that these errors primarily stem from using finite cutoff sche…
  europepmc 2026 置信度 0.80
• Integrating chemical priors and physical laws to mitigate hallucinations in structure-based drug design.
  Generative artificial intelligence has shown great promise in structure-based drug design (SBDD), yet existing models often suffer from a fundamental crisis of "structural hallucinations", generating molecules with high binding scores that violate basic chemic…
  europepmc 2026 置信度 0.80
• Unraveling Ligand-Mediated Electron and Proton Transfer in Nitrate Electroreduction by In Situ Bipolar Electrode Mass Spectrometry.
  The electrocatalytic nitrate reduction reaction (NO 3 RR) serves as a dual-functional strategy for simultaneous ammonia production and nitrate pollutant removal. However, the rational design of high-performance catalysts is often hindered by a limited understa…
  europepmc 2026 置信度 0.80
• Temperature-Dependent Menthol Binding across TRPM8 Conformational States.
  Cold sensation is mediated by TRPM8, a polymodal ion channel activated by temperature, pH, voltage, and cooling compounds such as menthol. Despite its central role in thermosensation and pharmacology, the molecular basis of menthol-mediated activation remains …
  europepmc 2026 置信度 0.80
• Low-Scaling Many-Body Green's Function Calculations for Molecular Systems via Interacting-Bath Dynamical Embedding Theory.
  We present a molecular extension of our recently proposed Green's function embedding method, interacting-bath dynamical embedding theory (ibDET), for computing charged excitation energies at the GW and EOM-CCSD levels. Starting from atom-centered impurities, w…
  europepmc 2026 置信度 0.80
• TNF-centered network pharmacology and molecular modeling of selected Andrographis paniculata compounds in hypertension.
  Hypertension is increasingly recognized as an inflammatory-associated cardiovascular disorder in which cytokine-mediated endothelial dysfunction plays a central role. Tumor necrosis factor (TNF) is a key regulator linking oxidative stress, vascular inflammatio…
  europepmc 2026 置信度 0.80
• Large Magnetoresistance in a Si-Based Double-Tunnel Junction with Purely Organic Radical Molecules.
  Organic radicals have shown promise for tunable and low-cost spintronic devices. However, integrating the radicals with a Si metal-oxide-semiconductor (MOS) structure remains a challenge. Here, we incorporate stable (4-(((2,5-bis(2-(phenyl)ethynyl)phenyl)carbo…
  europepmc 2026 置信度 0.80
• A Physically Informed QUBO Model for π‑Stacking Interactions in Molecular Docking Problems.
  Molecular docking is a computational technique central to computer-aided drug discovery (CADD), aimed at predicting the preferred binding mode and binding affinity of a small-molecule ligand within the active site of a target macromolecule. Recent advances in …
  europepmc 2026 置信度 0.80
• CLRe: A Synergistic Dual-Engine Framework for One-Step Retrosynthesis Prediction.
  One-step retrosynthesis prediction is fundamentally limited by the random training order of sequence-to-sequence models and the inherent mismatch between local text generation and global chemical topology. Here we present CLRe (Contrastive curriculum Learning …
  europepmc 2026 置信度 0.80
• Polarization Engineering in Vinylene-Linked COFs Toward Efficient Neuromorphic Computing.
  Functional delocalized covalent organic frameworks (COFs) show promise as active layers for the development of memristor switches and multistate functionalities. However, their potential is limited by poor electron mobility and suboptimal reaction kinetics. Th…
  europepmc 2026 置信度 0.80
• CondenSimAdapter: A Versatile Builder for Multiscale Simulations of Protein Condensates with Broad Force-Field Compatibility and Robust Dense-Phase Relaxation.
  Multiscale molecular dynamics simulations that sequentially couple coarse-grained (CG) sampling with all-atom (AA) simulation are widely used to study biomolecular condensates, yet building such multiscale systems remains a practical challenge. Dense CG conden…
  europepmc 2026 置信度 0.80
• Ultrasensitive quantification of Hg<sup>2+</sup> in real samples using colorimetric, fluorimetric and smartphone-based triple-mode system integrated with a new indoline-fused chromenylium-cyanine chemodosimeter.
  Mercury is one of the most toxic heavy metal, posing severe threats to environmental safety and human health due to its persistence, bioaccumulation, and detrimental neurological and systemic effects. Therefore, the development of fast, sensitive, selective, a…
  europepmc 2026 置信度 0.80
• Reactive molecular dynamics investigation of the first steps of coronavirus (COVID-19) viral-protein ligands fragment (SARS-CoV-2).
  Coronavirus disease 2019 (COVID-19), caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), was first identified in the People's Republic of China and is characterized by infection of airway epithelial cells, frequently leading to severe acute…
  europepmc 2026 置信度 0.80
• Organic Optoelectronic Synaptic Transistor Driven by Transient Molecular Templating for Reservoir Computing in Gesture Recognition.
  Physical reservoir computing (RC) provides a low-power framework for complex spatiotemporal tasks, but its accuracy is fundamentally limited by the state richness and separability of physical nodes. While existing approaches often rely on increasing the number…
  europepmc 2026 置信度 0.80
• Exploring the pro-angiogenic constituents of Lagopsis supina and their mechanisms via transcriptome analysis, molecular docking and RT-qPCR validation.
  Lagopsis supina is a traditional Chinese medicinal herb used for activating blood circulation and nourishing the blood. This study aims to investigate the pro-angiogenic constituents of L. supina and their mechanisms of their action. 30 compounds derived from …
  europepmc 2026 置信度 0.80
• Efficient and valid large molecule generation via self-supervised generative models.
  The realm of molecular design, particularly for large molecules, presents unique challenges and opportunities in drug discovery and materials science. Large molecule design is inherently more complex and less explored compared to designing small molecules, add…
  europepmc 2026 置信度 0.80
• DDCCNet: Physics-Enhanced Multitask Neural Networks for Data-Driven Coupled-Cluster.
  We present the data-driven coupled-cluster deep network (DDCCNet), a family of multitask, physics-enhanced deep learning architectures designed to predict coupled-cluster singles and doubles (CCSD) amplitudes and correlation energies from lower-level electroni…
  europepmc 2026 置信度 0.80
• Atomic-scale 3D insights into heteroepitaxial mechanisms in hcp/fcc, bcc/fcc, and fcc/fcc core-shell nanoparticles.
  Heteroepitaxy on nanocrystals of diverse crystal structures-hexagonal close-packed (hcp), body-centered cubic (bcc), and face-centered cubic (fcc)-is a powerful approach for engineering atomic arrangements. However, the mechanisms by which interfacial defects …
  europepmc 2026 置信度 0.80
• Structural Bases for the Unconventional Activity of a Viroporin Channel.
  Viroporins alter the permeability of cell membranes and regulate the initiation/progression of the viral infection cycle. However, the "unconventional" membrane channel behavior displayed by many members of the family challenges their general validation as the…
  europepmc 2026 置信度 0.80
• Multi-tissue integrated Mendelian randomization method identifies disease risk genes.
  Mendelian randomization (MR) leverages genetic variants as instrumental variables to infer causal relationships between molecular traits and diseases, however, identifying the specific causal genes underlying disease risk remains challenging. Here, we present …
  europepmc 2026 置信度 0.80
• Hamiltonian-Informed Point Group Symmetry-Respecting Ansätze for the Variational Quantum Eigensolver.
  Point group symmetry has been exploited for designing compact ansätze in the Variational Quantum Eigensolver (VQE), thereby facilitating the computation of molecular energy levels on current Noisy Intermediate-Scale Quantum (NISQ) devices. However, the widely …
  europepmc 2026 置信度 0.80
• Alkali Cations Promote CO<sub>2</sub> Electroreduction on Cu(100) Surfaces under Acidic Conditions by Suppressing Surface Hydrogen Passivation: A Multiscale Modeling Perspective.
  The promotional effect of cations on the CO 2 reduction reaction (CO 2 RR) on Cu is well-established experimentally, yet the underlying mechanism remains debated. This is further complicated by an underexplored factor: in acidic solution, the Cu surface may be…
  europepmc 2026 置信度 0.80
• Investigations on Multiple Protein Scaffold Filling.
  In this article, we initiate the study on some problems related to multiple protein scaffold filling, with or without references. The objective is to maximize the sum of Blosum62 scores of the filled sequences when no reference is given, or to maximize the Blo…
  europepmc 2026 置信度 0.80
• Downsize Effect on Photocatalytic Syngas Production of a 2D Metal Organic Framework-Tuning the Selectivity From HER to CO<sub>2</sub>RR via Dimensional Modulation and Mechanical Exfoliation of 2D Metal-Organic Layers.
  Tuning the selectivity from hydrogen evolution reaction (HER) to CO 2 reduction reaction (CO 2 RR) is a challenge in heterogeneous photocatalytic CO 2 reduction by water as the proton source. The chemical inertness of CO 2 and multiple proton-coupled electron …
  europepmc 2026 置信度 0.80
• Constructing Compact ADAPT Unitary Coupled-Cluster Ansatz with Parameter-Based Criterion.
  The adaptive derivative-assembled pseudotrotter variational quantum eigensolver (ADAPT-VQE) is a promising hybrid quantum-classical algorithm for molecular ground-state energy calculation, yet its practical scalability is hampered by redundant excitation opera…
  europepmc 2026 置信度 0.80
• Facilitating access to clinical data from a randomized controlled trial of complex adaptive design.
  Objectives To describe the steps taken in the creation of a Data Pack containing clinical data from the FOCUS4 randomized controlled trial in colorectal cancer, representing a case study of clinical trial data access and sharing. Data description The FOCUS4 tr…
  europepmc 2026 置信度 0.80
• Molecular Simulation-Elucidated Boronate Ester Gelation in Succinyl Chitosan-Based Hydrogels with Triple-Staged Thermoresponsive Sol-Gel-Sol Behavior.
  A new class of triple-staged, thermosensitive hydrogels has been developed using double cross-linking between succinyl chitosan (SC) and poly( N -isopropylacrylamide- co -5-methacrylamido-1,2-benzoxaborole) and poly(NIPAM- co -MAAmBO) copolymers. Poly(NIPAM- c…
  europepmc 2026 置信度 0.80
• Polyploidy Arithmetic.
  Polyploidy occurs in plants and animals, and is an important force in speciation and genome evolution. The main focus of this paper is the following fundamental question that was recently posed by Huber and Maher: Given the ploidy numbers of a collection of ex…
  europepmc 2026 置信度 0.80
• Computational investigation of antioxidant activities and mechanisms of catechol analogues through a DFT study.
  Allyl-pyrocatechol and hydroxychavicol are catechol-type phenolic compounds from Piper betle that differ in the position of the allyl substituent, which may influence their electronic properties and antioxidant behavior. In this study, density functional theor…
  europepmc 2026 置信度 0.80
• Organic synapses with programmable linearity for neuromorphic computing.
  Organic synaptic devices offer a route to flexible and biocompatible neuromorphic computing and human-machine interfaces. However, electrical signal transmission is often nonlinear and poorly reproducible because of interfacial effects and non-uniform electron…
  europepmc 2026 置信度 0.80
• Contrast Transfer Functions Help Quantify Neural Network Out-Of-Distribution Generalization in HRTEM.
  Neural networks, while effective for tackling many challenging scientific tasks, are not known to perform well out-of-distribution (OOD), i. within domains which differ from their training data. Understanding neural network OOD generalization is paramount to t…
  europepmc 2026 置信度 0.80
• AbTune: layer-wise selective fine-tuning of protein language models for antibodies.
  Antibodies play central roles in immune defense and are widely used as therapeutic agents. However, the high structural and sequence diversity of antigen-binding loops, combined with limited experimental data and weak co-evolutionary signals, makes it difficul…
  europepmc 2026 置信度 0.80
• ViraFit: Tunable Fitness Model for Viral Evolution Within a Contact Network.
  The spread of a virus can be modeled as the diffusion of virion populations along the edges of a host contact network. Most prior research assumes that the virus maintains the same genome throughout the diffusion process, and, consequently, the genome itself i…
  europepmc 2026 置信度 0.80
• Sovereign AI supercomputers: a global landscape review of unprecedented biomedical research infrastructure.
  Artificial intelligence (AI) has rapidly become the focal point of global governmental attention and investment. Nations are launching AI for science strategies on a scale comparable to historic endeavors such as Apollo and the Manhattan Project. These coordin…
  europepmc 2026 置信度 0.80
• Molecular Quantum Computations on a Protein.
  We present the implementation of a fragment-based, quantum-centric supercomputing workflow for computing molecular electronic structure using quantum hardware. The workflow is applied to predict the relative energies of two conformers of the 303-atom Trp-cage …
  europepmc 2026 置信度 0.80
• A pH-regulated camouflage strategy for access control in molecular systems.
  Continuous advancements in DNA nanotechnology have resulted in innovative information security strategies utilizing biomolecular-based encryption mechanisms to achieve effective protection and reliable storage. However, existing molecular encryption schemes ar…
  europepmc 2026 置信度 0.80
• Photocytotoxic action of cyanine dye with two chromophores. Formation of superoxide anion radical.
  This study investigates how a bis-cyanine dye (BCD) induces light-triggered cytotoxicity in human colorectal cancer HCT116 cells. The photodynamic therapy mechanism was investigated using optical absorption, steady-state and time-resolved fluorescence spectros…
  europepmc 2026 置信度 0.80
• An interactive machine learning platform for analyzing multi-particle coincidence data from cold target recoil ion momentum spectroscopy.
  We present SCULPT (Supervised Clustering and Uncovering Latent Patterns with Training), a comprehensive software platform for analyzing tabulated high-dimensional multi-particle coincidence data from Cold Target Recoil Ion Momentum Spectroscopy (COLTRIMS) expe…
  europepmc 2026 置信度 0.80
• Exploring quantum frontiers in protein structure prediction: techniques, challenges, and opportunities.
  Protein folding is governed by the principle of free energy minimization, where a protein's native tertiary structure corresponds to the global minimum on an energy landscape shaped by quantum mechanical interactions such as hydrogen bonding, van der Waals for…
  europepmc 2026 置信度 0.80
• Nickel management by the accessory protein UreG during urease activation.
  Urease is a nickel-dependent metalloenzyme whose activation requires the coordinated action of four accessory proteins that mediate Ni(II) trafficking and insertion into the active site. Among these proteins, UreG is the first reported case of an intrinsically…
  europepmc 2026 置信度 0.80
• Single-Molecule Memristor Realizing Synaptic Plasticity for Neuromorphic Applications.
  Neuromorphic computing, particularly memristor-based architectures, offers a promising route to overcome the von Neumann bottleneck. Single-molecule devices, with their high integration density and low energy consumption, represent an emerging platform for nex…
  europepmc 2026 置信度 0.80
• A Reproducible Workflow for Extracting Quantum Hamiltonians from Surface-Adsorbate Models
  Abstract Bridging realistic surface-catalysis models from density functional theory (DFT) and the many-body Hamiltonian inputs required by quantum algorithms remains a practical obstacle: surface DFT yields total energies and densities, whereas algorithms such…
  europepmc 2026 置信度 0.80
• Nano, Quantum and Molecular Computing: Implications to High Level Design and Validation
  openalex Sandeep K. Shukla, R. Iris Bahar 2010-01-01 置信度 0.72 Quantum computerNano-ImperfectQuantumReliability (semiconductor)
• Comparison of four methods to compute the dielectric permittivity of liquids from molecular dynamics simulations
  Four methods to compute the dielectric permittivity ε of a liquid from molecular simulations are compared in the context of the simple point charge (SPC) water model. In the first method (unrestrained method), ε is evaluated from the fluctuations of the box di…
  openalex Tim N. Heinz, Wilfred F. van Gunsteren, Philippe H. Hünenberger 2001-07-15 置信度 0.72 DipoleMolecular dynamicsDielectricMoment (physics)Permittivity
• Building better batteries
  openalex Michel Armand, J.-M. Tarascon 2008-02-01 置信度 0.72 SubtextGeorge (robot)Computer scienceData scienceSociology
• The prospects of quantum computing in computational molecular biology
  Abstract Quantum computers can in principle solve certain problems exponentially more quickly than their classical counterparts. We have not yet reached the advent of useful quantum computation, but when we do, it will affect nearly all scientific disciplines.…
  arxiv Carlos Outeiral, Morris, G, Strahm, M, Shi, J 等 2020-01-01 置信度 0.78 Quantum computerComputer scienceField (mathematics)ComputationQuantum
• MEGA2: molecular evolutionary genetics analysis software
  UNLABELLED: We have developed a new software package, Molecular Evolutionary Genetics Analysis version 2 (MEGA2), for exploring and analyzing aligned DNA or protein sequences from an evolutionary perspective. MEGA2 vastly extends the capabilities of MEGA versi…
  openalex Sudhir Kumar, Koichiro Tamura, Ingrid B. Jakobsen, Masatoshi Nei 2001-12-01 置信度 0.72 Computer scienceSoftwareMega-Human evolutionary geneticsRepresentation (politics)
• MEGA-CC: computing core of molecular evolutionary genetics analysis program for automated and iterative data analysis
  UNLABELLED: There is a growing need in the research community to apply the molecular evolutionary genetics analysis (MEGA) software tool for batch processing a large number of datasets and to integrate it into analysis workflows. Therefore, we now make availab…
  openalex Sudhir Kumar, Glen Stecher, Daniel S. Peterson, Koichiro Tamura 2012-08-24 置信度 0.72 Mega-ExecutableComputer scienceWorkflowSoftware
• THE INFERENCE BASED ON MOLECULAR COMPUTING
  Molecular computing is a new paradigm to perform calculations using nanotechnology. This paper presents the overall research direction from which molecular inference and expert systems are emerging. It introduces the subject matter and a general description of…
  openalex Tomasz Janczak Piotr Wasiewicz 2000-04-01 置信度 0.72 InferenceComputer scienceDNA computingInference engineRepresentation (politics)
• Computing thermomechanical properties of crosslinked epoxy by molecular dynamic simulations
  openalex Shaorui Yang, Jianmin Qu 2012-08-28 置信度 0.72 EpoxyGlass transitionMaterials scienceCuring (chemistry)Composite material
• Soft molecular computing
  openalex Max Garzón, Russell Deaton, John A. Rose 2000-11-14 置信度 0.72 Computer science
• Word Design for Molecular Computing: A Survey
  openalex Giancarlo Mauri, Claudio Ferretti 2004-01-01 置信度 0.72 Word (group theory)Computer scienceLinguisticsPhilosophy
• Biasing Mixed-Valence Transition Metal Complexes in Search of Bistable Complexes for Molecular Computing
  Mixed-valence ruthenium complexes as possible quantum-dot cellular automata (QCA) devices are discussed with respect to the effects of a driver, or biasing charge, on the system. The hybrid density functional method B3LYP was used with a 3-21G basis set, the o…
  openalex Sonja Braun‐Sand, Olaf Wiest 2003-08-16 置信度 0.72 Delocalized electronValence (chemistry)BistabilityBiasingChemical physics
• On the Potential of Molecular Computing
  openalex Michal Linial, Nathan Linial 1995-04-28 置信度 0.72 Computer scienceComputational biologyChemistryBiology
• Perspectives on molecular computing
  openalex Masami Hagiya 1999-06-01 置信度 0.72 Computer scienceData scienceField (mathematics)State (computer science)Work (physics)
• The consensus molecular subtypes of colorectal cancer
  openalex Justin Guinney, Rodrigo Dienstmann, Xin Wang, Aurélien de Reyniès 等 2015-10-12 置信度 0.72 Microsatellite instabilityColorectal cancerWnt signaling pathwayBiologyStromal cell
• Quantum computing with molecular spin systems
  Molecular spintronics promises to combine the flexibility offered by synthetic chemistry with the advantages of an electronics which is based on the electron spin rather than its charge degree of freedom. Here, we review recent work on the description of trans…
  openalex J. Lehmann, Alejandro Gaita‐Ariño, Eugenio Coronado, Daniel Loss 2008-11-14 置信度 0.72 SpintronicsMolecular electronicsSpin engineeringQubitSpin (aerodynamics)
• Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
  Abstract An improved method for computing potential‐derived charges is described which is based upon the CHELP program available from QCPE. 1 This approach (CHELPG) is shown to be considerably less dependent upon molecular orientation than the original CHELP p…
  openalex Curt M. Breneman, Kenneth B. Wiberg 1990-04-01 置信度 0.72 Rotation (mathematics)Point (geometry)Orientation (vector space)FormamideAtom (system on chip)
• Molecular spintronics and quantum computing
  Molecular spintronics is a new and emergent sub-area of spintronics that can benefit from achievements in molecular electronics and molecular magnetism. This issue highlights the current trends and challenging goals of this area: from the development of molecu…
  openalex 2009-01-01 置信度 0.72 SpintronicsQuantum computerQuantumNanotechnologyPhysics
• Computing stoichiometric molecular composition from crystal structures
  Crystallographic investigations deliver high-accuracy information about positions of atoms in crystal unit cells. For chemists, however, the structure of a molecule is most often of interest. The structure must thus be reconstructed from crystallographic files…
  openalex S. Gražulis, Andrius Merkys, Antanas Vaitkus, Mykolas Okulič-Kazarinas 2015-01-09 置信度 0.72 StoichiometryCrystal (programming language)MoleculeComputer scienceCrystal structure
• Experiments and simulation models of a basic computation element of an autonomous molecular computing system
  Autonomous DNA computers have been attracting much attention because of their ability to integrate into living cells. Autonomous DNA computers can process information through DNA molecules and their molecular reactions. We have already proposed an idea of an a…
  openalex Masahiro Takinoue, Daisuke Kiga, Koh-ichiroh Shohda, Akira Suyama 2008-10-29 置信度 0.72 ComputationDNA computingComputer scienceTheoretical computer scienceProcess (computing)
• Quantum molecular computing: The self-assembly model
  The principle of macromolecular self-assembly is used to construct a model of computing that exploits quantum effects to achieve enhanced real-time capabilities. Signals impinging on a device (or biological cell) trigger the appearance of macromolecules that s…
  openalex Michael Conrad 1992-03-14 置信度 0.72 QuantumQuantum computerSelf-assemblySelf consistentStatistical physics
• Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
  We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schrödinger equation is mapped onto a nonlinear statistical re…
  openalex Matthias Rupp, Alexandre Tkatchenko, Klaus‐Robert Müller, O. Anatole von Lilienfeld 2012-01-31 置信度 0.72 Computer scienceStatistical physicsPhysics
• DNA-Based Molecular Computing, Storage, and Communications
  DNAs exist in nature and could provide solutions to computing, storage, and communications as existing ones approach their physical limits. Plenty of research work has been conducted on DNA-based computing, data storage and molecular communications (MCs), but …
  openalex Qiang Liu, Kun Yang, Jialin Xie, Yue Sun 2021-05-25 置信度 0.72 Computer scienceInformation storageCoding (social sciences)Communications systemIsolation (microbiology)
• An architecture for molecular computing using quantum-dot cellular automata
  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 2004-01-24 置信度 0.72 Quantum dot cellular automatonComputer scienceCellular automatonArchitectureQuantum cellular automaton
• Molecular Scale Electronics:  A Synthetic/Computational Approach to Digital Computing
  This paper outlines a design paradigm for molecular scale electronic systems. The contrast between the present bulk devices and potential molecular systems is presented along with the limitations of using bulk design philosophies for molecular-sized components…
  openalex James M. Tour, Masatoshi Kozaki, Jorge M. Seminario 1998-08-01 置信度 0.72 Molecular electronicsMolecular wireChemistryElectronicsComputation
• Some Experiments and Directions in Molecular Computing and Robotics
  Abstract In this review I present a chemist’s perspective on molecular computing and molecular robotics. I start with nucleic acid catalysts and then show how the application of some concepts from computer sciences and macroscopic robotics enable engineering o…
  openalex Milan N. Stojanović 2011-01-01 置信度 0.72 RoboticsChemistryArtificial intelligencePerspective (graphical)Geography of robotics
• Machine learning for molecular and materials science
  openalex Keith T. Butler, Daniel W. Davies, Hugh Cartwright, Olexandr Isayev 等 2018-07-01 置信度 0.72 Computer scienceField (mathematics)Data scienceCharacterization (materials science)Domain (mathematical analysis)
• The lure of molecular computing: While marketable products seem decades away, researchers are crystallizing theories and devices that will give biological organisms the power to compute
  The basic principles of molecular computing are described and two approaches are outlined: the biological, which seeks to duplicate the powerful information processing capabilities of biological systems; and the digital, which seeks to create a molecular elect…
  openalex Michael Conrad 1986-10-01 置信度 0.72 ElectronicsComputer scienceProcess (computing)NanotechnologyData science
• Biopython: freely available Python tools for computational molecular biology and bioinformatics
  Abstract Summary: The Biopython project is a mature open source international collaboration of volunteer developers, providing Python libraries for a wide range of bioinformatics problems. Biopython includes modules for reading and writing different sequence f…
  openalex Peter Cock, Tiago Antão, Jeffrey T. Chang, Brad Chapman 等 2009-03-20 置信度 0.72 Python (programming language)MIT LicenseComputer scienceDocumentationSource code
• Molecular Evolutionary Genetics Analysis (MEGA) for macOS
  The Molecular Evolutionary Genetics Analysis (MEGA) software enables comparative analysis of molecular sequences in phylogenetics and evolutionary medicine. Here, we introduce the macOS version of the MEGA software. This new version eliminates the need for vir…
  openalex Glen Stecher, Koichiro Tamura, Sudhir Kumar 2019-12-31 置信度 0.72 Mega-EmulationVirtualizationEvolutionary medicineSoftware
• A reservoir computing approach for molecular computing
  In this paper, we apply the Polymerase-Exonuclease-Nickase Dynamic Network Assembly (PEN DNA) toolbox, a modular framework for molecular computing, to reservoir computing. While reservoir computing...
  openalex Wataru Yahiro, Nathanaël Aubert-Kato, Masami Hagiya, Nathanael Aubert-Kato 2018-01-01 置信度 0.72 Computer scienceReservoir computingDistributed computingArtificial intelligenceArtificial neural network
• Methods for computing the standard errors of branching points in an evolutionary tree and their application to molecular data from humans and apes.
  Statistical methods for computing the standard errors of the branching points of an evolutionary tree are developed. These methods are for the unweighted pair-group method-determined (UPGMA) trees reconstructed from molecular data such as amino acid sequences,…
  openalex M Nei, J. C. Stephens, Naruya Saitou 1985-01-01 置信度 0.72 GorillaBiologyBranching (polymer chemistry)Evolutionary biologyPhylogenetic tree
• Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions
  Molecular simulations are an important tool for the study of adsorption of hydrocarbons in nanoporous materials such as zeolites. The heat of adsorption is an important thermodynamic quantity that can be measured both in experiments and molecular simulations, …
  openalex Thijs J. H. Vlugt, Elena García‐Pérez, David Dubbeldam, Shuai Ban 等 2008-06-14 置信度 0.72 AdsorptionNanoporousChemistryThermodynamicsMolecule
• NanoFabrics: spatial computing using molecular electronics
  The continuation of the remarkable exponential increases in processing power over the recent past faces imminent challenges due in part to the physics of deep-submicron CMOS devices and the costs of both chip masks and future fabrication plants. A promising so…
  openalex Seth Copen Goldstein, Mihai Budiu 2002-11-13 置信度 0.72 CMOSComputer scienceElectronicsElectronic circuitArchitecture
• Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
  A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorith…
  openalex Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, Andrew T. B. Gilbert 等 2014-09-03 置信度 0.72 ChemistryExcited stateQuantum chemistryDensity functional theoryComputational chemistry
• NAMD2: Greater Scalability for Parallel Molecular Dynamics
  openalex Laxmikant V. Kalé, Robert D. Skeel, Milind Bhandarkar, Róbert Brunner 等 1999-05-01 置信度 0.72 ScalabilityComputer scienceWorkstationBenchmark (surveying)Parallel computing
• High-Throughput All-Atom Molecular Dynamics Simulations Using Distributed Computing
  Although molecular dynamics simulation methods are useful in the modeling of macromolecular systems, they remain computationally expensive, with production work requiring costly high-performance computing (HPC) resources. We review recent innovations in accele…
  openalex Ignasi Buch, M J Harvey, Toni Giorgino, David P. Anderson 等 2010-03-03 置信度 0.72 Molecular dynamicsComputer scienceWorkstationComputational scienceBinding affinities
• Quantum equation of motion for computing molecular excitation energies on a noisy quantum processor
  The computation of molecular excitation energies is essential for predicting photo-induced reactions of chemical and technological interest. While the classical computing resources needed for this task scale poorly, quantum algorithms emerge as promising alter…
  openalex Pauline J. Ollitrault, Abhinav Kandala, Chun-Fu Chen, Panagiotis Kl. Barkoutsos 等 2020-10-27 置信度 0.72 ExcitationQuantum computerQuantumComputationQuantum algorithm
• Molecular Computing Machines
  Biopolymers such as nucleic acids and proteins encode biological data and may be viewed as strings of chemical letters. While electronic computers manipulate strings of 0's and 1's encoded in electric signals, biologically encoded data might,…
  openalex Yaakov Benenson, Ehud Shapiro 2004-01-01 置信度 0.72 ENCODETuring machineComputer scienceDNA computingTuring
• FMT-XCT: in vivo animal studies with hybrid fluorescence molecular tomography–X-ray computed tomography
  openalex Angelique Ale, Vladimir Ermolayev, Eva Herzog, Christian M. Cohrs 等 2012-05-06 置信度 0.72 TomographyPreclinical imagingIn vivoMolecular imagingBiomedical engineering
• Computed Tomography in Color: NanoK‐Enhanced Spectral CT Molecular Imaging
  Multicolored imaging: A new class of molecular imaging agent has been developed based on low-molecular-weight organically soluble bismuth to detect and quantify intraluminal fibrin presented by ruptured plaque in the context of computed tomography angiograms w…
  openalex Dipanjan Pan, Ewald Roessl, Jens‐Peter Schlomka, Shelton D. Caruthers 等 2010-11-12 置信度 0.72 Context (archaeology)BismuthComputed tomographyComputer scienceMolecular imaging
• Maximum-likelihood estimation of molecular haplotype frequencies in a diploid population.
  Molecular techniques allow the survey of a large number of linked polymorphic loci in random samples from diploid populations. However, the gametic phase of haplotypes is usually unknown when diploid individuals are heterozygous at more than one locus. To over…
  openalex Laurent Excoffier, Montgomery Slatkin 1995-09-01 置信度 0.72 BiologyHaplotypeLocus (genetics)Expectation–maximization algorithmGenetics
• A U-band survey of brown dwarfs in the Taurus Molecular Cloud with the XMM-Newton Optical/UV Monitor
  We aim to characterize the U-band variability of young brown dwarfs in the Taurus Molecular Cloud and discuss its origin. We used the XMM-Newton Extended Survey of the Taurus Molecular Cloud, where a sample of 11 young bona fide brown dwarfs (spectral type lat…
  arxiv Nicolas Grosso, Marc Audard, Jérôme Bouvier, Kevin R. Briggs 等 2006-09-01T13:24:57Z 置信度 0.78 astro-ph
• Molecular recognition of the environment and mechanisms of the origin of species in quantum-like modeling of evolution
  A review of the mechanisms of speciation is performed. The mechanisms of the evolution of species, taking into account the feedback of the state of the environment and mechanisms of the emergence of complexity, are considered. It is shown that these mechanisms…
  arxiv Alexey V. Melkikh, Andrei Khrennikov 2017-05-27T20:42:00Z 置信度 0.78 q-bio.PEquant-ph