molecular-dynamics

Documents about molecular-dynamics

• In search of novel PD1 inhibitor from natural products by high-throughput virtual screening and molecular dynamics simulation.#125541NCBI PubMed Central
• What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI$_{3}$#172163arXiv Biology
• What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI$_{3}$#173179arXiv (OAI)
• What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI$_{3}$#173429arXiv (OAI Expanded)
• What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI$_{3}$#174007arXiv
• DIHEDRAL ANGLE DISTRIBUTION ANALYSIS: THERMODYNAMICS, STATISTICS, AND IMPLEMENTATION#200253Digital Commons @ Michigan Tech
• Crystallization kinetics of cannabidiol under ambient and high-pressure conditions#221942RepOD Dataverse OAI Archive
• Integrating QSAR-Machine Learning, Biochemical Assays, and Molecular Dynamics for the Discovery of JAK2 Inhibitors in Cervical Cancer.#236281NCBI PubMed Central
• Nonequilibrium, highly inhomogeneous melting in the microcanonical ensemble#248376Repositorio UNAB
• Numerical and experimental approaches to the thermoplasmonics of heterogeneous nanoparticles in water#262109HAL (France)
• Efficient Lignin Dissolution and Enzymatic Depolymerization in Ethylene Glycol-Based Deep Eutectic Solvent Mixtures: Integrated Experimental and Molecular Dynamics Study#374512HAL (France)
• Simulation of surface-controlled phase separation in slit pores: Diffusive Ginzburg-Landau kinetics versus Molecular Dynamics#669599electronic library
• Replication Data for: Exploring the Selectivity of Cytochrome P450 for Enhanced Novel Anticancer Agent Synthesis#685270KU Leuven RDR Dataverse OAI Archive
• Molecular-dynamics-based modal analysis of heat transport in quasi-one-dimensional systems from a symmetry-adapted perspective#920049arXiv (OAI Expanded)
• Molecular-dynamics-based modal analysis of heat transport in quasi-one-dimensional systems from a symmetry-adapted perspective#924280arXiv (All)
• Chaotic behavior of triatomic clusters#934861Koc University Digital Collections
• Derivation of the Sample-Size Scaling of TWO-NN Intrinsic-Dimension Estimates from Molecular Dynamics Trajectories#971572arXiv (All)
• mdBIRCH for Fast, Scalable, Online Clustering of Molecular Dynamics Trajectories#1052950Europe PMC
• Replication Data for: Photoexcitation induces translocation of a common fluorescent pH and proton-transfer probe confined in reverse micelles#207675TUDOdata Dataverse OAI Archive
• Molecular Simulation of Interaction Behavior Between Asphalt Components and Waste Wood Oil#226429Digital Commons @ Michigan Tech
• Models of microtubule in full-length and truncated forms before and after equilibration, all starting models for simulations and resulting contact information between microtubule and kinesin#412966RepOD Dataverse OAI Archive
• Causality, transfer entropy, and allosteric communication landscapes in proteins with harmonic interactions#955225Koc University Digital Collections
• Intrinsic K-Ras dynamics: a novel molecular dynamics data analysis method shows causality between residue pair motions#934991Koc University Digital Collections
• Dual-Site Acetylcholinesterase Inhibition and Multiscale Stability of Fused Quinoline Sulfonamides: A Chemoinformatic GA-MLR and Molecular Dynamics Study.#9239NCBI PubMed Central
• Oxide Ion Mobility in V- and P-doped Bi2O3-Based Solid Electrolytes: Combining Quasielastic Neutron Scattering with Ab Initio Molecular Dynamics#171601HAL (France)
• Drug–target residence time: Analyzing cooperativity effects in G protein-coupled receptors by mathematical modeling and molecular dynamics simulations#254191HAL (France)
• Coupled interfacial and thermal effects on water imbibition in soil nanopores: A revised Lucas-Washburn framework based on molecular dynamics study#262239HAL (France)
• Coarse-Grained Molecular Dynamics Simulations for Predicting Rheological Behavior of Casein Micelle Dispersions#291807HAL (France)
• Dynamics and Mechanism of Photoenzymatic Dehalogenation Reactions through Electron-Transfer Bifurcation#294295Figshare
• A Reproducible Hierarchical Virtual Screening Framework Integrating Scaffold-Aware Machine Learning, Ensemble Docking, and Molecular Dynamics: Application to IDO1.#312567NCBI PubMed Central
• Atomistic simulations of water‐driven structural and mechanical changes in N–A–S–H gels#330140HAL (France)
• Impact of the N-glycosylation on full-length IgG2 and IgG4 antibodies: a comparative study using molecular dynamics simulations.#377092bioRxiv / medRxiv
• Predicting lipid sorting in curved membranes#392019HAL (France)
• DynaPIN: A Tool for Characterizing Dynamic Protein Interfaces#460929HAL (France)
• Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials#464480ISTA Publications
• Effect of Cu on Ni catalyst for the thermal decomposition of methane: A molecular dynamics investigation#471105Animo Repository
• Molecular dynamics investigation of interfacial energy and mechanical behavior in braid-reinforced hollow fiber membranes#642613Europe PMC
• How does a knife cut things at the atomic level?#787445Stack Exchange
• Modeling Reactions on the Solid-Liquid Interface With Next Generation Extended Lagrangian Quantum-Based Molecular Dynamics#920184arXiv (OAI Expanded)
• Modeling Reactions on the Solid-Liquid Interface With Next Generation Extended Lagrangian Quantum-Based Molecular Dynamics#924415arXiv (All)
• Phase-space invariants as indicators of the critical behavior of nanoaggregates#934944Koc University Digital Collections
• Theoretical Evaluation of Novel Thermolysin Inhibitors from Bacillus thermoproteolyticus. Possible Antibacterial Agents#948651Repositorio de Universidad Autónoma de Chile.
• Correcting for solvent-solvent electrostatic cutoffs considerably improves the ion-pair potential of mean force#954413Koc University Digital Collections
• Lattice Thermal Conductivity of Sun-Graphyne from Reverse Nonequilibrium Molecular Dynamics Simulations#974162arXiv (All)
• Core-Level Spectroscopy Decodes Bond-Alternation Dynamics of Cyclo[18]Carbon#974994arXiv (All)
• Covariant formulation of relativistic quantum molecular dynamics for a system of interacting wave packets#986788arXiv (All)
• Comprehensive molecular dynamics study of the dynamical properties of a dense binary hard-sphere mixture#987271arXiv (All)
• Intermolecular Interactions between Polyethylene, Water, and Potential Antistatic and Slip Additives: a Molecular Dynamics Study#998003arXiv (All)
• Effect of Electric Field on Interfacial Thermal Resistance Between Silicon and Water at Nanoscales#1027128İzmir Yüksek Teknoloji Enstitüsü
• Design, Synthesis, Molecular Dynamics Analysis, and Biological Evaluation of New Urea Derivatives in an Animal Model of Alzheimer Disease.#1039877NCBI PubMed Central