molecular-dynamics

Documents about molecular-dynamics

• data-efficient and fast machine learning molecular dynamics through integrated active learning and knowledge distillation#206210Materials Cloud Archive
• New Docking, Molecular Dynamics, and QSAR Models to Predict Disruption of Human and Rat Transthyretin Function by Per- and Polyfluoroalkyl Substances (PFAS).#214024NCBI PubMed Central
• Nucleo-amino acid derived AMO as a potential JAK inhibitor: machine learning screening, docking, molecular dynamics, ADMET/toxicity, and MM-PBSA analysis.#330811NCBI PubMed Central
• Integrative network pharmacology, molecular dynamics simulation, and single-cell RNA sequencing strategies reveal the multi-target mechanisms of oridonin against cervical cancer.#334756NCBI PubMed Central
• Molecular dynamics analysis of carbamazepine binding to the pancreatic KATP channel#393211RepOD Dataverse OAI Archive
• MODELING MESOSCALE PHASE SEPARATION IN STRUCTURED FLUIDS AND NANOPARTICLE-FILLED POLYMER BLEND#637491ScholarlyCommons at Penn
• Desorption of fragments upon electron impact on adsorbates: implications for electron beam induced deposition#644918Materials Cloud Archive
• Interaction of an Acinetobacter baumannii’s Membrane Protein with Human Fibronectin to Evade Immune Response#670228HAL (France)
• Fluid flow in micro-channels: A stochastic approach#957719Louisiana Tech Digital Commons
• Plug Flow and Cavitation in Rough Lubricated Contacts: Molecular Dynamics of Single- vs. Two-Component Fluids#972458arXiv (All)
• Modeling the Swelling Behavior of Clayey Geomaterials Across Scales: Advances and Challenges#1038882HAL (France)
• Breakdown of Adiabatic Scaling and Noise-induced Functional Synchronization in Deeply Quiescent Excitable Systems#1050873arXiv (All)
• Data for ESMDynamic: Fast and Accurate Prediction of Protein Dynamic Contact Maps from Single Sequences#28991DataCite
• Unraveling the Complexity of Host-Microbe Interactions Through Integrative Omics and Systems Biology Approaches#169167DigitalCommons@USU
• Complex molecular dynamics of symmetric model discotic liquid crystals: comparison of hexakis(hepta-alkanoyloxy)triphenylene (HOT6) with hexakis(hexa-alkyloxy)triphenylene (HAT6)#273093edoc-Server
• Anion-driven grid structure in [(TOAH+)2][SO42−] + [TOAH+][NTf2−] ionic liquid mixtures revealed by small-angle X-ray scattering and molecular dynamics simulations#284275HAL (France)
• Slower reorientation of hydration water surrounding trehalose compared to maltose and sucrose#395697Kyoto University Research Information Repository
• Slower reorientation of hydration water surrounding trehalose compared to maltose and sucrose#395710Kyoto University Research Information Repository
• Enhanced Molecular Dynamics Method to Efficiently Increase the Discrimination Capability of Computational Protein-Protein Docking#464442IRIS
• A molecular perspective on the yield and flow of polymer glasses: The role of enhanced segmental dynamics during active deformation#656975arXiv (OAI Expanded)
• A molecular perspective on the yield and flow of polymer glasses: The role of enhanced segmental dynamics during active deformation#659111arXiv (All)
• Ion Channels Made from a Single Membrane-Spanning DNA Duplex.#779861Apollo
• Many-body effects on the melting and dynamics of small clusters#934905Koc University Digital Collections
• Molecular dynamics investigation of the structural and energetic properties of CeO 2 –MO x (M = Gd, La, Ce, Zr) nanoparticles#1000634HAL (France)
• Machine learning assisted molecular dynamics of charge-transfer mechanisms at Li/Ga-doped Li$_7$La$_3$Zr$_2$O$_{12}$ (LLZO) interfaces#1049866arXiv (All)
• Entropy transfer between residue pairs and allostery in proteins: quantifying allosteric communication in ubiquitin#934955Koc University Digital Collections
• Molecular Epidemiology and Multi-Scale Drivers of Piscine Myocarditis Virus Dispersal in Salmon Aquaculture#137505HAL (France)
• Etude des mutants de la dihydroptéroate synthase de Plasmodium falciparum porteurs de la mutation Ile431Val : du terrain à l'atome#172956HAL (France)
• Data of the publication: Iterative integral equation methods for structural coarse-graining#207627TUdatalib System
• Large-scale molecular dynamics simulations of negative thermal expansion in Bi(1-x)La(x)CoO(3) using a pretrained machine learning force field.#258291NCBI PubMed Central
• Unveiling anti-atherosclerotic targets of Perilla frutescens through a multi-scale computational framework integrating network pharmacology, single-cell analysis, machine learning, and molecular dynamics.#280933NCBI PubMed Central
• Computational biology dynamics of Mps1 Kinase molecular interactions with isoflavones reveals a chemical scaffold with potential to develop new therapeutics for the treatment of cancer#289727The Learning Edge
• Molecular dynamics dataset of crack propagation in an irradiated Fe–Ni–Cr austenitic alloy#302125RepOD Dataverse OAI Archive
• Molecular dynamics datasets for comparison of irradiated and relaxed Fe–Ni–Cr alloy structures#302126RepOD Dataverse OAI Archive
• Quantum-Chemical Modeling of Mechanisms and Selectivity in Open-Shell Organometallic Reactions#321497BYU ScholarsArchive
• Multiplexed Sequencing-Based Host Cell Reactivation Assay Reveals New Dynamics In DNA Repair#347584Harvard DASH
• The Uhlenbeck–Ford model in two dimensions: Reference system for fluid-phase free-energy calculations#409014Materials Cloud Archive
• Discovery of Novel AURKA Inhibitors for Triple-Negative Breast Cancer (TNBC) Therapy via a Hybrid Virtual Screening Pipeline, Biological Evaluation and Molecular Dynamics Simulation.#438966NCBI PubMed Central
• Ion-Mediated adsorption of amyloid‑β peptides at the liquid/liquid interface: insights from electrochemistry and molecular dynamics simulations#470057ULRR
• On the connection between the exact factorization and the Born–Huang representation of the molecular wavefunction#643160HAL (France)
• Elucider le fonctionnement des transporteurs membranaires humains ABCB4 et ABCB11 et l’impact structural de variants#643237HAL (France)
• Low-Temperature Transport in Li-Ion Battery EC/EMC/FEC Electrolytes: Molecular Dynamics and Machine-Learning Modeling#920715arXiv (OAI Expanded)
• Four-electrode EIS as a dielectric tool to probe relaxational dynamics of free-standing PA6 films#922976HAL (France)
• Low-Temperature Transport in Li-Ion Battery EC/EMC/FEC Electrolytes: Molecular Dynamics and Machine-Learning Modeling#924949arXiv (All)
• Optimal control of molecular motion expressed through quantum fluid dynamics#934870Koc University Digital Collections
• Metal Segregation During the Solidification of Titanium-Aluminum Alloys for 3D Printing Applications#939003Louisiana Tech Digital Commons
• Effects of force field selection on the computational ranking of MOFs for CO2 separations#955332Koc University Digital Collections
• In silico engineering of nuclear-targeted peptides targeting the AP-1 transcriptional complex#214716ARPHA OAI-PMH Endpoint
• Redox partner exchanges between spatially confined complexes control the coupling effect of cytochrome b5 on P450 CYP3A4#239063HAL (France)
• Simulation de la croissance de molécules carbonées et de nano-particules mixtes métal-carbone induite par des agrégats métalliques#268461HAL (France)