molecular-dynamics-simulations

Documents about molecular-dynamics-simulations

• Molecular dynamics simulations of thin film and coatings: A review#370873HAL (France)
• Analysis of human AK4 protein using molecular dynamics simulations#368559RepOD Dataverse OAI Archive
• Molecular simulations of mechanical effects of adsorption in gas and liquid phases#383715Digital Commons @ NJIT
• Combining optimal control theory and molecular dynamics for protein folding#954555Koc University Digital Collections
• Kinesin-5/Cut7 C-terminal tail phosphorylation influence on motor regulation through multi-scale molecular modelling#214688Zenodo (CERN)
• Plasticization as a tool for tuning the dynamics of polymerized ionic liquids: Insights from molecular dynamics simulations#212305TUdatalib System
• Malleable Molecular Dynamics Simulations with GROMACS and DMR#187282arXiv CS
• Real-Time Quantitative PCR (RT-qPCR) Experiment Reports and Raw Data from Molecular Docking and Molecular Dynamics Simulations#464163Figshare
• Replication Data for: Light Martini water accelerates sampling in coarse-grained molecular dynamics simulations#437870TUDOdata Dataverse OAI Archive
• Correcting for electrostatic cutoffs in free energy simulations: toward consistency between simulations with different cutoffs#954421Koc University Digital Collections
• Best practices for nonadiabatic molecular dynamics simulations [Article v1.0]#662003HAL (France)
• CHARMM topology and parameter files for molecular dynamics simulations of the FtAlkB active site#221930RepOD Dataverse OAI Archive
• UNCOVERING FUNDAMENTAL PHYSICS OF ENERGY MATERIALS WITH QUANTUM MECHANICS, MOLECULAR DYNAMICS, AND APPLIED MACHINE LEARNING#263695ScholarlyCommons at Penn
• Mechanistic insights into the disaggregation of amyloid-β fibrils by EPPS via replica-exchange molecular dynamics simulations#125797Europe PMC
• AMOEBA Polarizable Force Field for Molecular Dynamics Simulations of Glyme Solvents#68232HAL (France)
• 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
• P<scp>ACKMOL</scp>: A package for building initial configurations for molecular dynamics simulations#6980OpenAlex
• Molecular Dynamics Simulation Data and Analysis Workflow to Investigate Chain Interlocking in the Guanidine-II Riboswitch Dimer#631498Radar OAI Repository
• Long time scale molecular dynamics subspace integration method applied to anharmonic crystals and glasses#935023Koc University Digital Collections
• Correcting for solvent-solvent electrostatic cutoffs considerably improves the ion-pair potential of mean force#954413Koc University Digital Collections
• 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
• Exploring the Vaccine Adjuvant Effect and Mechanism of Epimedium Using Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulations.#232280NCBI PubMed Central
• Molecular modeling of 7-propanamide benzoxaboroles as CPSF3 inhibitors through docking-based 3D-QSAR and molecular dynamics simulations.#338584NCBI PubMed Central
• Ab Initio Molecular Dynamics Simulations for Organic Chemists─It is About Time!#150109NCBI 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
• Synthesis, Antitubercular Activity, and Computational Characterization of Novel Phenylpyrazole-Isoniazid Derivatives#248369Repositorio UNAB
• Molecular insight on ultra-confined ionic transport in wetting films: The key role of friction#294690HAL (France)
• Molecular modeling of highly selective CDK1 Inhibitors based on pyrazolo-pyrimidines using 3D-QSAR, docking, and molecular dynamics simulations.#305179NCBI PubMed Central
• Modeling competitive adsorption and diffusion of CH4/CO2 mixtures confined in mature type-II kerogen: Insights from molecular dynamics simulations#153852HAL (France)
• Synergistic Density Functional Theory and Molecular Dynamics Approach to Elucidate PNIPAM–Water Interaction Mechanisms#666832Repositorio Institucional de la Universidad de Burgos (RIUBU)
• Molecular dynamics simulations reveal DNA gate opening mechanisms for M. smegmatis topoisomerase 1A.#9111NCBI PubMed Central
• Using multiscale molecular dynamics simulations to explore the fusion machinery underlying neurotransmitter release.#67429NCBI PubMed Central
• Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations#172170arXiv Biology
• Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations#173186arXiv (OAI)
• Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations#173436arXiv (OAI Expanded)
• Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations#174014arXiv
• Molecular dynamics simulations to characterise drug binding to voltage-gated sodium channels#324996Birkbeck Institutional Research Online
• Analysis of molecular targets and mechanisms of Bisphenol F (BPF)-induced non-alcoholic fatty liver disease (NAFLD) based on network toxicology and molecular dynamics#292687PLOS
• Molecular dynamics study of polymeric photoactuators: coupling between photochemical reaction and polymer relaxation#971053HAL (France)
• Molecular Dynamics Simulations of 2‐Amino‐6‐arylsulphonylbenzonitriles Analogues as HIV Inhibitors: Interaction Modes and Binding Free Energies#471816HAL (France)
• Floridoside as a Hinge-Targeted Inhibitor of MAPK13: Atomistic Insights from Molecular Dynamics Simulations.#315479NCBI PubMed Central
• Valency-bounding correction potential for coarse-grained molecular dynamics simulations#984735arXiv (All)
• Unveiling the Impact of Drug-Sensitive Mutations on HIV-1 Protease Dynamics: A Molecular Dynamics Simulation Study of the T12A, L63Q, and H69N Variants#213218HAL (France)