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
• A DNA Coarse-Grain Rigid Base Model and Parameter Estimation from Molecular Dynamics Simulations#1361855DataCite
• Density dependence of retrieved self-broadened CO2 line intensities from requantized molecular dynamics simulations#1470024HAL (France)
• 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
• Molecular Dynamics Simulations of Helium Atoms Clustering in bcc Iron#1100084DataCite
• 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
• Conformational landscapes in cryo-electron tomography data based on molecular dynamics simulations#1158053HAL (France)
• Best practices for nonadiabatic molecular dynamics simulations [Article v1.0]#662003HAL (France)
• Preparation and characterization of high-density polyethylene/graphene oxide (HDPE/GO) nanocomposites: Experimental and computational insights#1500811HAL (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
• Light Martini water accelerates sampling in coarse-grained molecular dynamics simulations#1436301bioRxiv / medRxiv
• 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
• Linear-scaling calculation of experimental observables for molecular augmented dynamics simulations#1052026arXiv (All)
• 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
• Correcting for solvent-solvent electrostatic cutoffs considerably improves the ion-pair potential of mean force#954413Koc University Digital Collections
• Long time scale molecular dynamics subspace integration method applied to anharmonic crystals and glasses#935023Koc University Digital Collections
• Hydrogen geo-storage: Prediction of fundamental parameters using molecular dynamics simulations#1450273Research Online
• 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
• Molecular dynamics simulations to study methane motions in ZSM-5 and Silicalite#1422664Enlighten Research Data
• Solvation Free Energies from Machine Learning Molecular Dynamics#1513158Infoscience
• Replication Data for: Perfluorinated alkyl groups induce unexpected hydrophobic hydration structure#1055400TUDOdata Dataverse OAI Archive
• 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
• Deep learning of position-dependent diffusivity from umbrella sampling molecular dynamics simulations.#1189291NCBI PubMed Central
• Flexibility of the TRMT10C N-Terminal Domain Helix Explored by Molecular Dynamics Simulations#1492481HAL (France)
• Studies of the structure and formation of deep eutectic solvents using molecular dynamics and fragmentation simulations#1219507HAL (France)
• Supplementary Replication Data for: Perfluorinated alkyl groups induce unexpected hydrophobic hydration structure#1055401TUDOdata Dataverse OAI Archive
• 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