molecular-dynamics

Documents about molecular-dynamics

• Recurrent neural chemical reaction networks that approximate arbitrary dynamics#189194arXiv (OAI)
• Molecular Dynamics Investigation of Oil Wetting on Synthetic Polymer Substrates.#418448NCBI PubMed Central
• Elucidating Trace Gas Interactions with Ice Surfaces using Molecular Dynamics#609270arXiv (OAI Expanded)
• A simple time coarse graining method for molecular dynamics simulations of liquids#624912HAL (France)
• DynaMate: An Autonomous Agent for Protein-Ligand Molecular Dynamics Simulations#642712Europe PMC
• Scalable photoexcitation-induced molecular dynamics with machine-learned Hamiltonians#661126arXiv (OAI Expanded)
• Scalable photoexcitation-induced molecular dynamics with machine-learned Hamiltonians#662176arXiv (All)
• Refinement of molecular dynamics ensembles using experimental data and flexible forward models#935550SISSA Open Data Dataverse OAI Archive
• cboamd: A Machine Learning Molecular Dynamics Framework for Vibrational Strong Coupling#1036408arXiv (All)
• Predicting energy and structural response to force correction in molecular dynamics#1036970arXiv (All)
• Oncogenic G12D mutation alters local conformations and dynamics of K-Ras#955538Koc University Digital Collections
• Molecular dynamics study on the interfacial properties of mixtures of monomers of polyvinylpyrrolidone (PVP)-based battery binders on graphene and graphite surfaces#1040855Repositorio Institucional de la Universidad de Burgos (RIUBU)
• How Membrane Flexibility Impacts Permeation and Separation of Gas through Nanoporous Graphenes#147401HAL (France)
• 2-Substituted-5-(4-substitutedsulfonylamido)benzoxazoles as potent cholinesterase inhibitors: Synthesis, in vitro, molecular docking, molecular dynamics simulation, and DFT studies#417326AVESIS
• Clinical Efficacy and Molecular Dynamics of Quantum Molecular Resonance (QMR) Electrotherapy in Dry Eye Management#878579ClinicalTrials.gov
• Analysis and simulation of some non-equilibrium interacting particle systems#205756HAL (France)
• Machine-learning analysis of temporal molecular dynamics stratifies autism likelihood - a multinational study#13908bioRxiv / medRxiv
• Parametrization of β(3)-Peptides for Coarse-Grained Molecular Dynamics Simulations.#14948NCBI PubMed Central
• Molecular dynamics simulations reveal internal tension in native state collagen fibrils#124243HAL (France)
• Accelerating Molecular Dynamics Simulations using Fast Ewald Summation with Prolates#153061arXiv (OAI)
• Lessons Learned on Obtaining Reliable Conductivity Estimates From Molecular Dynamics Simulations.#404368NCBI PubMed Central
• Molecular Dynamics Simulations Demonstrate Reduced Antibiotic Affinity to Mirror Bacterial Targets.#653412NCBI PubMed Central
• Quantum-classical approaches to vibronic and spin dynamics in molecular systems#661824Deutsche Nationalbibliothek
• Thermal Conductivity Calculation using Homogeneous Non-equilibrium Molecular Dynamics Simulation with Allegro#809214arXiv (OAI Expanded)
• Thermal Conductivity Calculation using Homogeneous Non-equilibrium Molecular Dynamics Simulation with Allegro#819206arXiv (All)
• Coupling and decoupling between translational and rotational dynamics in a tetrahedral molecular liquid#974720arXiv (All)
• The energetics of force errors in machine-learned molecular dynamics#987016arXiv (All)
• Molecular Architecture and Mechanical Response in Polymeric Materials: Thin Films, Linear-Ring Elastomers, and Lignin#201141Scholar Commons
• Automated clustering workflow for molecular simulation data and ubiquitin simulation datset#376047Radar OAI Repository
• Phytochemical Profiling and Antibacterial Activity of Moroccan Monofloral Honeys Against Multidrug-Resistant Uropathogens: In Vitro, ADMET, Molecular Docking, and Molecular Dynamics Approaches.#613413NCBI PubMed Central
• Structured PREreview of "Live-cell imaging of enhancer-promoter dynamics reveals transient contact-driven gene activation"#397825Zenodo (CERN)
• Slab-Geometry Molecular Dynamics Simulations: Development and Application to Calculation of Activity Coefficients, Interfacial Electrochemistry, and Ion Channel Transport#640207BYU ScholarsArchive
• DFT design of PO(4)@C(60) nanohybrid unveils superelectrophilic molecular metamorphosis with molecular dynamics exhibiting therapeutic potential against p53 cancer mutant Y220C.#338583NCBI PubMed Central
• Anharmonic heat transport at metal–water interfaces: The role of molecular mobility#464319HAL (France)
• Quantum Chemical and QM/MM Calculations on Flavin and Flavin-Binding Fluorescent Proteins#492394ScholarWorks@GSU
• Making Room for AI: Multi-GPU Molecular Dynamics with Deep Potentials in GROMACS#2547arXiv CS
• Ab Initio Molecular Dynamics Simulations for Organic Chemists─It is About Time!#150109NCBI PubMed Central
• Coordinated Temporal Dynamics of Glucocorticoid Receptor Binding and Chromatin Landscape Drive Transcriptional Regulation#222314bioRxiv / medRxiv
• Rational Discovery of Microtubule-Stabilizing Peptides#233398Repositorio UNAB
• Molecular dynamics investigation of temozolomide encapsulation and controlled release from PLGA carriers.#297341NCBI PubMed Central
• Guidelines for Comparing Circular Dichroism Spectroscopy and Molecular Dynamics Simulations for Biomolecules.#312440NCBI PubMed Central
• oxDNA: coarse-grained simulations of nucleic acids made simple#418056IRIS
• Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures#464483ISTA Publications
• Active subspace learning for coarse-grained molecular dynamics#485333Europe PMC
• Molecular dynamics simulation study of mechanical properties of 3C-SiC with extended defects#650848arXiv (OAI Expanded)
• Molecular dynamics simulation study of mechanical properties of 3C-SiC with extended defects#652301arXiv (All)
• RNA-like Polyelectrolyte in a Viral Capsid: Molecular Dynamics with Explicit Electrostatic Interactions#779737arXiv (OAI Expanded)
• RNA-like Polyelectrolyte in a Viral Capsid: Molecular Dynamics with Explicit Electrostatic Interactions#781112arXiv (All)
• Computational deciphering of the dynamics of the Tau protein in complex with tubulins and impact of phosphorylations#326199HAL (France)
• Optimal reduced dimensional representation of classical molecular dynamics#954409Koc University Digital Collections