molecular-dynamics

Documents about molecular-dynamics

• Modeling competitive adsorption and diffusion of CH4/CO2 mixtures confined in mature type-II kerogen: Insights from molecular dynamics simulations#153852HAL (France)
• Molecular Dynamics Studies on Wetting Behavior of Silicon Surfaces and Heat Transfer Characteristics of Electrolyte Solution Filled Silicon Nano-Channels#1027099İzmir Yüksek Teknoloji Enstitüsü
• Raw_data_Molecular_Dynamics_trajectory#359831Figshare
• In Silico Evaluation of Kaempferol, Gallic Acid, and Stigmasterol from Lagerstroemia speciosa as Multi-Target Antidiabetic Agents: Molecular Docking and Dynamics Simulation Study#326425Institute for Research and Community Services Universitas Muhammadiyah Palangkaraya
• InterMap: Accelerated Detection of Interaction Fingerprints on Large-Scale Molecular Ensembles#153688HAL (France)
• Probabilistic Forecasting for Coarse-Grained Molecular Dynamics.#171989NCBI PubMed Central
• Malleable Molecular Dynamics Simulations with GROMACS and DMR#187282arXiv CS
• In defence of the Ehrenfest mean-field molecular dynamics#973410arXiv (All)
• Ab initio molecular dynamics thermal decomposition of methane on Ni-Cu/γ-Al2O3 catalysts for CNT production: Effect of Cu promoter#463072Animo Repository
• Molecular Dynamics Simulations of 2‐Amino‐6‐arylsulphonylbenzonitriles Analogues as HIV Inhibitors: Interaction Modes and Binding Free Energies#471816HAL (France)
• Analyzing Peptide Torsional Dynamics: An Angular-Displacement PCA Pipeline for Short-Horizon Prediction from Molecular Dynamics.#174550NCBI PubMed Central
• Plasticization as a tool for tuning the dynamics of polymerized ionic liquids: Insights from molecular dynamics simulations#212305TUdatalib System
• Data of the publication: Where Lennard-Jones Potentials Fail: Iterative Optimization of Ion–Water Pair Potentials Based on Ab Initio Molecular Dynamics Data#207672TUdatalib System
• Self-assembly of lipid corona on biocompatible gold nanoparticle suprastructures with plasmonic and theranostic functions#347855HAL (France)
• Mode coupling points to functionally important residues in myosin II#954744Koc University Digital Collections
• Ultrafast Electronic Relaxation Dynamics of Atomically Thin MoS₂ Is Accelerated by Wrinkling#630330HAL (France)
• Enhancing molecular dynamics with equivariant machine-learned densities#138927arXiv CS
• Molecular dynamics and stochastic processes for active fluids#644368IRIS
• MD-simulation-of-twinned-nanowires#646630Radar OAI Repository
• Best practices for nonadiabatic molecular dynamics simulations [Article v1.0]#662003HAL (France)
• Homology modeling, pharmacophore-guided virtual screening, molecular docking, and dynamics study of potential allosteric inhibitors targeting EGFR triple resistance mutations (L858R/T790M/L718Q)#310591ARPHA OAI-PMH Endpoint
• Integrative analysis of NHANES, network toxicology, molecular docking, molecular dynamics, and in vitro experiments to elucidate the molecular mechanisms linking BPA to NAFLD#430066Figshare
• 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
• Synthesis, characterization, and in silico studies of new benzohydrazide derivatives targeting EGFR kinase#349473ARPHA OAI-PMH Endpoint
• Evolutionary dynamics of HRSV following the implementation of nirsevimab immunoprophylaxis in Catalonia (2023-2024)#370073Dipòsit Digital de la Universitat de Barcelona
• Molecular process modeling and validation of a bismaleimide resin for multiscale composites design#664457Digital Commons @ Michigan Tech
• Interplay of structure and dynamics in solid polymer electrolytes: a molecular dynamics study of LiPF ₆ /polypropylene carbonate#229831HAL (France)
• Computational dataset for Trm5 methyltransferase dynamics and catalysis#307491Dane Badawcze UW Dataverse OAI Archive
• Molecular recognition of glycosaminoglycans and their sulfated deep-sea bacteria-derived mimetics, diabolican and infernan, by RANK, RANKL and OPG#676915HAL (France)
• GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation#6939OpenAlex
• β-Caryophyllene-Rich Mercurialis perennis Leaf Essential Oil: GC-MS Profiling, Antioxidant Activity, Molecular Docking, and Molecular Dynamics Analysis.#193680NCBI PubMed Central
• 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
• Molecular Dynamics Simulation of the Grain Growth in Nano-Grained Metallic Polycrystals#69531J-STAGE (Japan)
• MDCompress: better, faster compression of molecular dynamics simulation trajectories.#135759NCBI PubMed Central
• Brain anatomy and molecular signaling predict neurophysiological dynamics across the lifespan#151554bioRxiv / medRxiv
• Strategies for Molecular Dynamics using Hybrid Systems: LAMMPS Use Case#246504arXiv CS
• First-principles molecular-dynamics study of metal-supported nanosystems#445215DataCite
• Optimized explicit-solvent replica exchange molecular dynamics from scratch#463882Digital Commons @ Michigan Tech
• A pictorial (and hopefully pedagogical) discussion on the Born–Oppenheimer approximation#643150HAL (France)
• Integration of network pharmacology, molecular docking, and molecular dynamics simulation to elucidate the mechanism of Psychotria rubra in depression treatment.#645291NCBI PubMed Central
• Statistical thermodynamics of residue fluctuations in native proteins#954405Koc University Digital Collections
• Molecular dynamics study of polymeric photoactuators: coupling between photochemical reaction and polymer relaxation#971053HAL (France)
• AMOEBA Polarizable Force Field for Molecular Dynamics Simulations of Glyme Solvents#68232HAL (France)
• Molecular dynamics insights into the Debye process of 1-propanol#137638HAL (France)
• Recurrent neural chemical reaction networks that approximate arbitrary dynamics#189044arXiv
• Recurrent neural chemical reaction networks that approximate arbitrary dynamics#189094arXiv Biology
• Recurrent neural chemical reaction networks that approximate arbitrary dynamics#189144arXiv (OAI Expanded)