molecular-dynamics-simulations

Documents about molecular-dynamics-simulations

• PySteMoDA: An Open-Source Python Package for the Analysis of Steered Molecular Dynamics Simulations Data#283938Europe PMC
• 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
• Molecular dynamics simulations of the solid phase epitaxy of Si : growth mechanism and orientation effects#364110HAL (France)
• All-Atom Molecular Dynamics Simulations of Electrotunability in Ionic Liquid Lubrication: Mechanism and Anion Specificity.#630836NCBI PubMed Central
• Quantum Chemical and QM/MM Calculations on Flavin and Flavin-Binding Fluorescent Proteins#492394ScholarWorks@GSU
• Optimal reduced dimensional representation of classical molecular dynamics#954409Koc University Digital Collections
• Revealing the Innate Subnanometer Porous Structure of Carbon Nanomembranes with Molecular Dynamics Simulations and Highly-Charged Ion Spectroscopy#178239HAL (France)
• Exploring the Mechanism of Umami Peptide Binding with the T1R1/T1R3 Receptor via Molecular Dynamics Simulations.#319115NCBI PubMed Central
• Biophysical and computational insights into the stability of RhoB and its cancer-associated variants#318524Apollo
• Virtual screening and molecular dynamics simulations for drug repurposing against autophagy to attenuate blast in cereal plants.#157216NCBI PubMed Central
• Benchmarking thermostat algorithms in molecular dynamics simulations of a binary Lennard-Jones glass-former model#160957arXiv (OAI)
• Synthesis, Biological Activity, and Molecular Dynamics Simulations of LNA-Charge Neutral Linkages for Enhanced Splice-Switching Antisense Oligonucleotides#413903Aperta
• In silico discovery of CETP inhibitors from ZINC15 compounds using docking, ADMET filtering, and molecular dynamics simulations.#433819NCBI PubMed Central
• Integrated genetic identification and molecular dynamics simulations in a novel LOXL3 genetic mutation associated with Stickler syndrome.#455342NCBI PubMed Central
• Effects of L-glutamic acid on wheat starch structure and functionality: multiscale characterization and molecular dynamics simulations.#457370NCBI PubMed Central
• X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula#464490ISTA Publications
• RBMD 2.0: Random batch molecular dynamics package for large-scale simulations on multi-GPU architectures#920600arXiv (OAI Expanded)
• RBMD 2.0: Random batch molecular dynamics package for large-scale simulations on multi-GPU architectures#924834arXiv (All)
• Twist-writhe partitioning in a coarse-grained DNA minicircle model#934934Koc University Digital Collections
• Irida-Graphene Phonon Thermal Transport via Non-equilibrium Molecular Dynamics Simulations#974155arXiv (All)
• Molecular Motions of Hydrogen Bonded CH3 CN in the Zeolite Chabazite: Comparison of First-Principles Molecular Dynamics Simulations with Results from 1H, 2H, and 13C NMR#168785Digital Commons @ Michigan Tech
• Molecular dynamics simulations illuminate the role of sequence context in the ELF3-PrD-based temperature sensing mechanism in plants#10053bioRxiv / medRxiv
• What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI$_{3}$#172163arXiv Biology
• What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI$_{3}$#173179arXiv (OAI)
• What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI$_{3}$#173429arXiv (OAI Expanded)
• What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI$_{3}$#174007arXiv
• Numerical and experimental approaches to the thermoplasmonics of heterogeneous nanoparticles in water#262109HAL (France)
• A 25-year journey with protein blocks: Unveiling the versatility of a structural alphabet#388008HAL (France)
• Development of Novel Inhibitors for Alzheimer's Disease from Erythrina variegata L. Extract-Derived Clusters Using Molecular Docking, QSAR Modeling, Quantum Chemical Calculations, and Molecular Dynamics Simulations.#358251NCBI PubMed Central
• Drug–target residence time: Analyzing cooperativity effects in G protein-coupled receptors by mathematical modeling and molecular dynamics simulations#254191HAL (France)
• Coarse-Grained Molecular Dynamics Simulations for Predicting Rheological Behavior of Casein Micelle Dispersions#291807HAL (France)
• Atomistic simulations of water‐driven structural and mechanical changes in N–A–S–H gels#330140HAL (France)
• Impact of the N-glycosylation on full-length IgG2 and IgG4 antibodies: a comparative study using molecular dynamics simulations.#377092bioRxiv / medRxiv
• DynaPIN: A Tool for Characterizing Dynamic Protein Interfaces#460929HAL (France)
• Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials#464480ISTA Publications
• Lattice Thermal Conductivity of Sun-Graphyne from Reverse Nonequilibrium Molecular Dynamics Simulations#974162arXiv (All)
• A Marine Brevibacillus-Derived Membrane-Lytic Peptide: Molecular Insight and Biophysical Characterization of a Novel AMP, FNL62-AMP#1001671OKAYAMA UNIVERSITY SCIENTIFIC ACHIEVEMENT REPOSITORY
• Slab-Geometry Molecular Dynamics Simulations: Development and Application to Calculation of Activity Coefficients, Interfacial Electrochemistry, and Ion Channel Transport#640207BYU ScholarsArchive
• Mechanistic Insights into Cystic Fibrosis Transmembrane Conductance Regulator Function from Molecular Dynamics Analysis of Electrostatic Interactions#367459HAL (France)
• Computational renaissance in herbal medicine: A 20-year bibliometric deciphering of molecular dynamics simulations reshaping traditional Chinese medicine drug discovery.#13548NCBI PubMed Central
• The Endocannabinoid Peptide RVD-Hemopressin Is a TRPV1 Channel Blocker#263595Repositorio UNAB
• Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory#384736HAL (France)
• Molecular dynamics simulations of intrinsically disordered protein regions enable biophysical interpretation of variant-effect predictors#485339Europe PMC
• A comparative molecular dynamics study of methylation state specificity of JMJD2A#934960Koc University Digital Collections
• Exploring side chain conformational space of a synthetic polypeptide: Towards realistic molecular dynamics studies of poly-γ-benzyl-l-glutamate in solution#370680HAL (France)
• Exploring RNA destabilization mechanisms in biomolecular condensates through atomistic simulations#257446HAL (France)
• Unveiling the lithium-ion transport mechanism in Li{sub 2}ZrCl{sub 6} Solid-State Electrolyte {ital via} deep learning-accelerated molecular dynamics simulations.#679625OSTI.gov
• Molecular recognition of H3/H4 histone tails by the tudor domains of JMJD2A: a comparative molecular dynamics simulations study#934961Koc University Digital Collections
• Molecular dynamics simulations of site point mutations in the TPR domain of cyclophilin 40 identify conformational states with distinct dynamic and enzymatic properties#955320Koc University Digital Collections