molecular-dynamics

Documents about molecular-dynamics

• Cesium Clustering and Fluoroberyllate Network Disruption in FLiBe: A Total Scattering and Molecular Dynamics Study#797726arXiv (OAI Expanded)
• Cesium Clustering and Fluoroberyllate Network Disruption in FLiBe: A Total Scattering and Molecular Dynamics Study#799149arXiv (All)
• Twelve quick tips for designing AI-driven HPC workflows#1001746PLOS
• PolyJarvis: An LLM-Orchestrated Agent for Automated All-Atom Molecular Dynamics of Amorphous Homopolymers#1014656arXiv (All)
• fix uvt and fix pimd/uvt: A Unified LAMMPS Framework for Constant-Potential Constant-Temperature Molecular Dynamics#1036323arXiv (All)
• Molecular dynamics simulations of DMSO-MeOH liquid mixtures. Effects of force fields on mixing properties#1049359arXiv (All)
• Reactive molecular dynamics simulations of atenolol first steps degradation by 9CL6 ammonia monooxygenase#1051569arXiv (All)
• Bridging molecular interactions and macroscopic thermodynamics in deep eutectic solvents for CO₂ capture#654529Repositorio Institucional de la Universidad de Burgos (RIUBU)
• Molecular recognition of H3/H4 histone tails by the tudor domains of JMJD2A: a comparative molecular dynamics simulations study#934961Koc University Digital Collections
• Molecular dynamics simulations of site point mutations in the TPR domain of cyclophilin 40 identify conformational states with distinct dynamic and enzymatic properties#955320Koc University Digital Collections
• Curcumin Delivery Systems: From Importance and Microencapsulation Techniques to Molecular Docking and Dynamics for Rational Formulation Design.#151477NCBI PubMed Central
• Virtual screening and molecular dynamics simulations for drug repurposing against autophagy to attenuate blast in cereal plants.#157216NCBI PubMed Central
• Benchmarking thermostat algorithms in molecular dynamics simulations of a binary Lennard-Jones glass-former model#160957arXiv (OAI)
• Mechanistic role of gut microbiota metabolites in hypertension-insomnia comorbidity via integrated network pharmacology and molecular dynamics.#162116NCBI PubMed Central
• Revealing the proton slingshot mechanism in solid acid electrolytes through machine learning molecular dynamics#179132arXiv (OAI)
• Fusion time distributions for lipid nanovesicles with a diameter of 40 nm#368563RepOD Dataverse OAI Archive
• Synthesis, Biological Activity, and Molecular Dynamics Simulations of LNA-Charge Neutral Linkages for Enhanced Splice-Switching Antisense Oligonucleotides#413903Aperta
• Anti-Inflammatory Material Basis of Pogostemon cablin Aqueous Extract: Integrating Zebrafish Modeling, Network Pharmacology, and Molecular Dynamics.#427904NCBI PubMed Central
• Immunological biomarkers and molecular signatures in healthy aging: early dynamics of subclinical atherosclerosis in a homogeneous elderly cohort#430431JLUpub
• In silico discovery of CETP inhibitors from ZINC15 compounds using docking, ADMET filtering, and molecular dynamics simulations.#433819NCBI PubMed Central
• Integrated genetic identification and molecular dynamics simulations in a novel LOXL3 genetic mutation associated with Stickler syndrome.#455342NCBI PubMed Central
• Effects of L-glutamic acid on wheat starch structure and functionality: multiscale characterization and molecular dynamics simulations.#457370NCBI PubMed Central
• X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula#464490ISTA Publications
• Simulation of Plasticity in Nanocrystalline Silicon#493004Boise State ScholarWorks
• Data-Efficient Construction of Material-Specific Machine-Learning Interatomic Potentials from Ab Initio Molecular Dynamics Trajectories#609316arXiv (OAI Expanded)
• PMF Proteins Mediate Mitochondrial Fusion in Arabidopsis#634866eScholarship
• Multiscale simulation for fluid flows in porous media: upscaling molecular dynamics to the pore scale#640822DataCite
• RNA polymerase II phosphorylation dynamics: from molecular mechanisms to human disease#642698Europe PMC
• Replication Data for: Gaseous Inhibition of the Transsulfuration Pathway by Cystathionine β-Synthase#685255KU Leuven RDR Dataverse OAI Archive
• Investigating the mechanisms of PhIP-induced colorectal cancer through network toxicology, machine learning, and molecular dynamics simulation.#685603NCBI PubMed Central
• Mode-Specific Dynamics of $\text{CO}_2$ Hydrogenation on Copper: The Hidden Role of Molecular Rotation#808666arXiv (OAI Expanded)
• Mode-Specific Dynamics of $\text{CO}_2$ Hydrogenation on Copper: The Hidden Role of Molecular Rotation#818658arXiv (All)
• RBMD 2.0: Random batch molecular dynamics package for large-scale simulations on multi-GPU architectures#920600arXiv (OAI Expanded)
• RBMD 2.0: Random batch molecular dynamics package for large-scale simulations on multi-GPU architectures#924834arXiv (All)
• Twist-writhe partitioning in a coarse-grained DNA minicircle model#934934Koc University Digital Collections
• Irida-Graphene Phonon Thermal Transport via Non-equilibrium Molecular Dynamics Simulations#974155arXiv (All)
• Machine learning kinetics from molecular dynamics data#1011460arXiv (All)
• Investigation of molecular membrane dynamics using advanced scattering- and fluorescence-based single-particle tracking#1048165Dbt
• Antidiabetic potential of Mentha piperita essential oil: GC–MS profiling, in vitro, in vivo and in silico analyses#218072HAL (France)
• Molecular layering and CO₂ selectivity in graphene-supported natural deep eutectic solvent films: An in-silico investigation#263456Repositorio Institucional de la Universidad de Burgos (RIUBU)
• Presentation 2_HIV-1 molecular transmission networks among MSM in Ningxia, China (2018–2024): insights into local transmission dynamics and drug resistance.pptx#266439Figshare
• Table 1_HIV-1 molecular transmission networks among MSM in Ningxia, China (2018–2024): insights into local transmission dynamics and drug resistance.docx#266440Figshare
• Presentation 1_HIV-1 molecular transmission networks among MSM in Ningxia, China (2018–2024): insights into local transmission dynamics and drug resistance.pptx#266441Figshare
• Analysis of molecular targets and mechanisms of Bisphenol F (BPF)-induced non-alcoholic fatty liver disease (NAFLD) based on network toxicology and molecular dynamics#292687PLOS
• Cation-cation contact pairing in water: Guanidinium#612151eScholarship
• Molecular Insights into the Double-Layer Capacitance of Platinum Surfaces in Alkaline Media#320284HAL (France)
• A report on the mechanisms of sweeteners in four musculoskeletal disorders: Insights from network toxicology, molecular docking, and molecular dynamics simulations#446576PLOS
• Molecular dynamics simulations illuminate the role of sequence context in the ELF3-PrD-based temperature sensing mechanism in plants#10053bioRxiv / medRxiv
• Evolutionary dynamics and molecular adaptation of Rift Valley fever virus across human and non-human outbreaks in Africa#13861Europe PMC
• Nanoscale creep modelling on calcium-silicate-hydrates using molecular dynamics simulation#124584HAL (France)