molecular-dynamics

Documents about molecular-dynamics

• Data for: Mechanistic insights into laser-generated surface nanomorphology from physics-guided, explainable machine learning and molecular dynamics simulations#1042357University of Virginia Dataverse Dataverse OAI Archive
• A nanophytomedicine approach including tea tree essential oil for possible dental applications: in vitro and in silico evaluations#211777Recep Tayyip Erdoğan University Institutional Repository
• Exploration of tropocollagen unwinding by cathepsin K dimer with chondroitin 4-sulphate through microsecond timescale molecular dynamics#403891Figshare
• Exploration of tropocollagen unwinding by cathepsin K dimer with chondroitin 4-sulphate through microsecond timescale molecular dynamics#403892Figshare
• CHARMM36m: an improved force field for folded and intrinsically disordered proteins#7033OpenAlex
• Targeted molecular dynamics (TMD) of the full-length KcsA potassium channel: on the role of the cytoplasmic domain in the opening process#7900HAL (France)
• Computational renaissance in herbal medicine: A 20-year bibliometric deciphering of molecular dynamics simulations reshaping traditional Chinese medicine drug discovery.#13548NCBI PubMed Central
• On the origin of in-gap states in amorphous Ge2Sb2Te5#206209Materials Cloud Archive
• Molecular Dynamics Workflows to Compute Large-Scale Sets of Absolute Binding Free Energies Aiding Drug Candidate and Binding Pose Selection.#239706NCBI PubMed Central
• Surface chemistry-mediated porewater fluctuations boost CO2 docking in calcium silicate hydrates#246875HAL (France)
• Co2 transport from flue gas emission across the lipid membrane for microalgae biofixation#260997Animo Repository
• The Endocannabinoid Peptide RVD-Hemopressin Is a TRPV1 Channel Blocker#263595Repositorio UNAB
• Probing the microscopic origin of toughness in multiple polymer networks#274372HAL (France)
• Connecting Bond Switching to Fracture Toughness of Calcium Aluminosilicate Glasses#325989HAL (France)
• Therapeutic potential of Leonotis leonurus and Mentha longifolia in depression: insights from network pharmacology and molecular dynamics stimulation-based study.#371533NCBI PubMed Central
• Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies#374205Gestión del Repositorio Documental de la Universidad de Salamanca
• Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory#384736HAL (France)
• Evaluation of Itraconazole as a repurposed small molecule inhibitor of EMT in breast cancer: a molecular docking and dynamics study.#385249NCBI PubMed Central
• Structure-based insights into PDE4B-selective inhibition by ginger phenolics: an integrated molecular docking and dynamics study#413421Universiti Putra Malaysia Institutional Repository
• In-plane thermal transport and interfacial thermal resistance in carbon/silicon carbide van der Waals heteronanotubes: a molecular dynamics study.#449860NCBI PubMed Central
• Molecular dynamics simulations of intrinsically disordered protein regions enable biophysical interpretation of variant-effect predictors#485339Europe PMC
• Timescale prediction of complex multi-barrier pathways using flux sampling molecular dynamics and 1D kinetic integration: Application to cellulose dehydration#625763MIT Open Scholarship
• Learning a general class of admissible multi-species collision operators from molecular dynamics#822267arXiv (All)
• Chemotherapy, Host Response and Molecular Dynamics in Periampullary Cancer#888915ClinicalTrials.gov
• Calculating the local solvent chemical potential in crystal hydrates#934915Koc University Digital Collections
• A comparative molecular dynamics study of methylation state specificity of JMJD2A#934960Koc University Digital Collections
• Boron-noble gas covalent bonds in borenium and boronium compounds#947622Repositorio de Universidad Autónoma de Chile.
• Correcting for electrostatic cutoffs in free energy simulations: toward consistency between simulations with different cutoffs#954421Koc University Digital Collections
• Formulation of fully covariant Quantum-Molecular Dynamics for an N-body system with scalar and vector potentials#997454arXiv (All)
• Urea disrupts lithium solvation shells : multinuclear NMR and MD insights into aqueous electrolytes based on deep eutectic solvents#205872HAL (France)
• Molecular Dynamics Data: "How receptor conformation depends on lipid nanodisc size: Adenosine A2A receptor and implications for class-A GPCR proteins"#195175Zenodo
• Bio-Inspired Peptide Membranes for CO(2) Capture: A Molecular Dynamics Study of A(6)H and A(6)R Interfaces.#227865NCBI PubMed Central
• Atomistic Insights into the Self-Assembly of ZIF-8#246752HAL (France)
• Exploring RNA destabilization mechanisms in biomolecular condensates through atomistic simulations#257446HAL (France)
• Repurposing T‑614 for Gout: An In Silico Framework Integrating Network Pharmacology, Mendelian Randomization, and Single-Cell and Molecular Dynamics Analyses.#338555NCBI PubMed Central
• Molecular dynamics and predictive toxicity insights into theaflavin as a potential inhibitor of MMP-2 and MMP-9 in breast cancer.#360660NCBI PubMed Central
• NMR Investigations of Honey: Chemical Composition, Chemical Physical Properties and Molecular Dynamics#388023HAL (France)
• Ultrafast Auger-Mediated Interlayer Electron Transfer in 2D Perovskites: Ab Initio Quantum Dynamics Simulation#440503Figshare
• Dynamics of unfolded polypeptide chains in crowded environment studied by fluorescence correlation spectroscopy#492721Bielefeld Pub
• AMDAT: An Open-Source Molecular Dynamics Analysis Toolkit for Supercooled Liquids, Glass-Forming Materials, and Complex Fluids#633394arXiv (OAI Expanded)
• AMDAT: An Open-Source Molecular Dynamics Analysis Toolkit for Supercooled Liquids, Glass-Forming Materials, and Complex Fluids#635743arXiv (All)
• 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
• Hydrogen-helium immiscibility boundary in gas-giant planetary interiors from machine-learning molecular dynamics#919837arXiv (OAI Expanded)
• Hydrogen-helium immiscibility boundary in gas-giant planetary interiors from machine-learning molecular dynamics#924066arXiv (All)
• Human cancer protein-protein interaction network: a structural perspective#934956Koc University Digital Collections
• A new haptic interaction and visualization approach for rigid molecular docking in virtual environments#934970Koc University Digital Collections
• Multiscale Modeling of Ion Transport in Nanopores: Fitting Implicit-Water Radial Diffusion Profiles to Explicit-Water Molecular Dynamics#1049314arXiv (All)
• An insight into the effects of mix-wettability micro/nano structured surface on droplet spreading and heat transfer: with molecular dynamic simulations#447224University of Nottingham Repository
• Comparative in silico study of the differences in the structure and ligand interaction properties of three alpha-expansin proteins from Fragaria chiloensis fruit#935836Repositorio de Universidad Autónoma de Chile.
• Decoding the signatures of chromophore–solvent interactions in infrared spectroscopy with machine learning: insights from a hybrid density-functional theory/molecular mechanics dynamics model#178068HAL (France)