molecular-dynamics

Documents about molecular-dynamics

• From Single-Chain Dynamics to Structure Formation: Dynamic Self-Consistent Field Theory and Molecular Dynamics of (Co)polymer Melts across Entanglement Regimes#998389arXiv (All)
• Exploring side chain conformational space of a synthetic polypeptide: Towards realistic molecular dynamics studies of poly-γ-benzyl-l-glutamate in solution#370680HAL (France)
• Deciphering the potential molecular network underlying nicotine- and its metabolite cotinine-induced myocardial infarction via network toxicology, molecular dynamics, and in vitro experimental validation.#298783NCBI PubMed Central
• Biophysical and computational insights into the stability of RhoB and its cancer-associated variants#318524Apollo
• ChronoSort: Revealing Hidden Dynamics in AlphaFold3 Structure Predictions#390813BYU ScholarsArchive
• Single-molecule studies of protein dynamics during DNA replication and supercoiling#480352Figshare
• Molecular dynamics simulations reveal DNA gate opening mechanisms for M. smegmatis topoisomerase 1A.#9111NCBI PubMed Central
• MINT32: A Minimum-Image INT32 Coordinate Representation for Fast and Accurate Molecular Dynamics on GPUs.#13652NCBI 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
• 1:1 and 2:1 clay mixtures under controlled hydration: Experiment and molecular dynamics analysis#262242HAL (France)
• Atomistic insight into Al-Mg friction stir welding process via molecular dynamics simulation.#262926NCBI PubMed Central
• Molecular dynamics simulations to characterise drug binding to voltage-gated sodium channels#324996Birkbeck Institutional Research Online
• Molecular Dynamics Simulation of the Gas Hydrate Nucleation Process in a Coal Matrix.#358367NCBI PubMed Central
• Correlative voltage imaging and cryo-electron tomography bridge neuronal activity and molecular structure#439908S-Space: Seoul National University
• Understanding the Mechanisms Behind Increased Load Transfer in BMI-flCNT Composites Using Molecular Dynamics#454235Digital Commons @ Michigan Tech
• Molecular dynamics study of cisplatin release from carbon nanotubes capped by magnetic nanoparticles#685922ScholarBank@NUS
• Molecular Dynamics Study of Rayleigh-Plateau Instability at Liquid-Liquid Interfaces#799872arXiv (All)
• Permutation theory governs long-term dynamics of critical Boolean networks#821473arXiv (All)
• Orbital-Free DFT-Assisted Machine-Learned Molecular Dynamics for Electric-Field-Driven Ionic Transport#926432arXiv (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
• Virtual screening of phytochemicals from medicinal plants as promising PDE5 inhibitors against erectile dysfunction#340124HAL (France)
• Synthesis, molecular docking, molecular dynamics and DFT studies of new thiazole derivatives as dual cholinesterase inhibitors against alzheimer’s disease#450228Recep Tayyip Erdoğan University Institutional Repository
• Ultrafast laser inducing bulging and nanograin refinement dynamics of polycrystalline nanospikes#665395HAL (France)
• Research data for manuscript: Nanoscale dewetting and unpredictable dynamics of cyclic liquid in curved and rough nanochannels#989547RepOD Dataverse OAI Archive
• Photophysical and Computational Insights into Ag(I) Complexation of Porphyrinic Covalent Cages Equipped with Triazoles-Incorporating Linkers#14181HAL (France)
• Acute Myeloid Leukemia(AML) proteins for in silico drug design using pharmacophore modeling, molecular docking and molecular dynamics simulation#637000PLOS
• DynMoCo: A novel AI framework to reveal modular substructures of protein from molecular dynamics.#9057NCBI PubMed Central
• Coadsorption of Atmospheric Surface-Active Organics at the Aqueous Interface: A Molecular Dynamics Study#133033HAL (France)
• Floridoside as a Hinge-Targeted Inhibitor of MAPK13: Atomistic Insights from Molecular Dynamics Simulations.#315479NCBI PubMed Central
• Understanding Adsorption and Reactions at Aqueous Oxide Interfaces with Neural Network Potential Molecular Dynamics.#412197NCBI PubMed Central
• Determination of coverage-dependent surface reaction rates using λ-dynamics: Application to molecular desorption.#476836NCBI PubMed Central
• Unlocking Multi-Component Bulk-Materials Molecular Dynamics with a Small-Footprint Machine Learning Interatomic Potential#619050arXiv (OAI Expanded)
• Unlocking Multi-Component Bulk-Materials Molecular Dynamics with a Small-Footprint Machine Learning Interatomic Potential#620729arXiv (All)
• Exercise and antitumor immunity: molecular signaling, immune dynamics, and remodeling of the tumor microenvironment.#653438NCBI PubMed Central
• Molecular interfacial rheology: Lipid membrane shear viscosity#972301arXiv (All)
• Valency-bounding correction potential for coarse-grained molecular dynamics simulations#984735arXiv (All)
• Melting Behavior and Phase Stability of CaO from Neural Network Potentials: a Molecular Dynamics Study#1012209arXiv (All)
• ReaxKit: A Modular Python Toolkit for Preparing, Parsing, and Analyzing ReaxFF Molecular Dynamics Simulations#1036405arXiv (All)
• A Fresh Perspective on Water Dynamics in Aqueous Lithium Chloride Solutions#207660TUdatalib System
• A 25-year journey with protein blocks: Unveiling the versatility of a structural alphabet#388008HAL (France)
• Multidimensional wave packet dynamics within the fluid dynamical formulation of the Schrodinger equation#954408Koc University Digital Collections
• Data of the publication: Application of the 2PT model to understanding entropy change in molecular coarse-graining#207649TUdatalib System
• Integrated docking, molecular dynamics, and Markov state modelling reveal epigenetic target engagement by anti-obesity drugs#307762Figshare
• 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
• The role of pH in the light-harvesting properties of PC645#683416Dipòsit Digital de la Universitat de Barcelona
• Coarse‐Grained Molecular Dynamics Simulations of Oxidative Aging and Stabilization in Polymer Melts With Primary Antioxidants: Effects of Antioxidant Concentration and Molecular Architecture#1039052HAL (France)