molecular-dynamics

Documents about molecular-dynamics

• Comparing interfacial dynamics in protein-protein complexes: an elastic network approach#934628Koc University Digital Collections
• CHARMM: The biomolecular simulation program#6985OpenAlex
• Estimating Protein Conformational States from High-Speed AFM Images with Molecular Dynamics and Deep Learning.#145992NCBI PubMed Central
• Structure-Based and Stability-Validated Prioritization of BACE1 Inhibitors Integrating Meta-Ensemble QSAR and Molecular Dynamics#165962bioRxiv / medRxiv
• Achieving enhanced irradiation-resistant metallic alloys by immobilizing induced defects#206211Materials Cloud Archive
• Divide and Cluster: The DIVINE Framework for Deterministic Top-Down Analysis of Molecular Dynamics Trajectories.#227816NCBI PubMed Central
• Size- and Interface-Constrained Tensile Behavior of Ti/Ni Polycrystalline Nanolaminates: Insight from Molecular Dynamics.#232310NCBI PubMed Central
• Carbon dioxide diffusion: A molecular dynamics study for microalgae biofixation technology#261011Animo Repository
• PySteMoDA: An Open-Source Python Package for the Analysis of Steered Molecular Dynamics Simulations Data#283938Europe PMC
• Repositioning FDA-approved drugs to identify potential mycobacterial FadD23 inhibitors.#309646ResearchSpace
• Molecular Dynamics Simulations of γ-Belite(010)-Water Interfaces With High-Dimensional Neural Network Potentials.#312659NCBI PubMed Central
• Molecular Dynamics Simulations and Electric Field Poling of Covalently Bonded Chromophores at Poly(methyl Methacrylate).#322969NCBI PubMed Central
• The myofascial rheostat: hyaluronan molecular weight dynamics and purinergic signalling as a physiological feedback system.#334813NCBI PubMed Central
• Molecular dynamics simulations of the solid phase epitaxy of Si : growth mechanism and orientation effects#364110HAL (France)
• Four-dimensional molecular mapping from a spatial snapshot reveals the dynamics of hair follicle organogenesis.#382486NCBI PubMed Central
• GPU implementation of mixed quantum-classical Liouville molecular dynamics without momentum jump#609700arXiv (All)
• Car-Parrinello molecular dynamics of QMAP-DMSO microsolvation: first-shell structure and solvent-induced polarization.#625904NCBI PubMed Central
• All-Atom Molecular Dynamics Simulations of Electrotunability in Ionic Liquid Lubrication: Mechanism and Anion Specificity.#630836NCBI PubMed Central
• Out-of-Distribution Inverse Design of Elastic Networks with Differentiable Graph Neural Network Molecular Dynamics#974759arXiv (All)
• A model of grain growth in UN integrating molecular dynamics, phase-field modeling, and uncertainty quantification#998549arXiv (All)
• Pressure-dependent melting and crystallization of B2-NiAl from neural-network molecular dynamics#1013952arXiv (All)
• Cyclophilin40 isomerase activity is regulated by a temperature-dependent allosteric interaction with Hsp90#934614Koc University Digital Collections
• Structure-based virtual screening identifies potential endogenous ligands of the human bitter taste receptor TAS2R46#642349Europe PMC
• Structure of diclofenac in an aqueous medium and its adsorption onto carbons: Molecular insights through simulation#676906HAL (France)
• Molecular Flexibility and Electrostatic Interactions Drive the Nanoscale Structure of Coiled-Coil GM130 Protein Condensates#1000696HAL (France)
• A Marine Brevibacillus-Derived Membrane-Lytic Peptide: Molecular Insight and Biophysical Characterization of a Novel AMP, FNL62-AMP#1001671OKAYAMA UNIVERSITY SCIENTIFIC ACHIEVEMENT REPOSITORY
• Mechanistic Insights into Cystic Fibrosis Transmembrane Conductance Regulator Function from Molecular Dynamics Analysis of Electrostatic Interactions#367459HAL (France)
• Research data for manuscript: Dielectric studies on the dynamics of two van der Waals liquids differing in the ring rigidity confined within mesoporous silica#928308RepOD Dataverse OAI Archive
• The Small Molecule Compound Eupalinolide B Ameliorates Depressive Behaviors and Neuropathic Pain in Mice With Spared Nerve Injury: Integrating Network Pharmacology, Molecular Docking, Bioinformatics, Molecular Dynamics Simulation and Experimental Verification.#3717NCBI PubMed Central
• Design and synthesis of thiazolidin-4-one–ketoprofen hybrids as potential COX-2 inhibitors with anti-inflammatory activity#361373ARPHA OAI-PMH Endpoint
• Communication pathway analysis within protein-nucleic acid complexes#11519HAL (France)
• Revealing the Innate Subnanometer Porous Structure of Carbon Nanomembranes with Molecular Dynamics Simulations and Highly-Charged Ion Spectroscopy#178239HAL (France)
• Molecular dynamics study of water anomalies: a comparison of OPC3 and TIP4P/ ε models.#193419NCBI PubMed Central
• Charge Carrier Dynamics of Polymer: Fullerene Blends: From Geminate to Non-Geminate Recombination#239394Lund University Publications
• On the crystallization tendency of amorphous Sb 2 S 3 under pressure: A first-principles molecular dynamics study#291837HAL (France)
• Exploring the Mechanism of Umami Peptide Binding with the T1R1/T1R3 Receptor via Molecular Dynamics Simulations.#319115NCBI PubMed Central
• Predicting Solvation Free Energies of Molecules and Ions via First-Principles and Machine-Learning Molecular Dynamics.#375318NCBI PubMed Central
• Incorporating QM/MM Molecular Dynamics Into the Few‐Mode Quantization Approach for Light–Matter Interactions in Nanophotonic Structures#378007HAL (France)
• The intriguing molecular dynamics of Cer[EOS] in rigid skin barrier lipid layers requires improvement of the model#391949HAL (France)
• Solid Poly(2-alkyl/aryl-2-oxazoline) Electrolytes: A Molecular Dynamics Study of Structure and Ionic Conductivity#397892Aperta
• Ensemble Docking and Molecular Dynamics Indicate Dynamic Modulation of hnRNPA1 UP1 Interdomain Behavior by Natural Products.#399752NCBI PubMed Central
• Docking prediction, molecular dynamics and antibiofilm effect of linalool against Candida albicans strains from vulvovaginal secretions.#479519NCBI PubMed Central
• Machine learning of twin/matrix interfaces from local stress field#644938Materials Cloud Archive
• Fast Exciton Dynamics and Coherent Oscillations Revealed by Coherent 2D Spectroscopy in Chlorosomes#685344Lund University Publications
• Cesium Clustering and Fluoroberyllate Network Disruption in FLiBe: A Total Scattering and Molecular Dynamics Study#797726arXiv (OAI Expanded)
• Cesium Clustering and Fluoroberyllate Network Disruption in FLiBe: A Total Scattering and Molecular Dynamics Study#799149arXiv (All)
• Twelve quick tips for designing AI-driven HPC workflows#1001746PLOS
• PolyJarvis: An LLM-Orchestrated Agent for Automated All-Atom Molecular Dynamics of Amorphous Homopolymers#1014656arXiv (All)
• fix uvt and fix pimd/uvt: A Unified LAMMPS Framework for Constant-Potential Constant-Temperature Molecular Dynamics#1036323arXiv (All)
• Bridging molecular interactions and macroscopic thermodynamics in deep eutectic solvents for CO₂ capture#654529Repositorio Institucional de la Universidad de Burgos (RIUBU)