molecular-dynamics

Documents about molecular-dynamics

• Analysis of human AK4 protein using molecular dynamics simulations#368559RepOD Dataverse OAI Archive
• Scalable molecular dynamics with NAMD#6400OpenAlex
• Molecular Dynamics Simulation Study of Intense Electric Field Effect on Tubulin#472084IRIS
• Protein dynamics under crowding#411812HAL (France)
• Molecular dynamics simulations of thin film and coatings: A review#370873HAL (France)
• Knowledge Discovery of Nanotube Mechanical Properties With an Informatics-Molecular Dynamics Approach#456425UNT Digital Library
• Unsupervised synchronization of molecular dynamics trajectories via graph embedding and time warping#923144IRIS
• Real-Time Quantitative PCR (RT-qPCR) Experiment Reports and Raw Data from Molecular Docking and Molecular Dynamics Simulations#464163Figshare
• Allosteric Modulation of Cannabinoid Type 1 Receptor by ZCZ011: Integration of In Vitro Pharmacology and Molecular Dynamics Simulation#207838UNC Dataverse Dataverse OAI Archive
• MOLECULAR DYNAMICS ANALYSIS OF SALT BRIDGES AND HYDROGEN BONDS IN ACTIVE GPR56#246114DigitalCommons@Kennesaw State University
• Computational workflow: molecular dynamics and ECD calculations of Naproxen#469612Repositório de Dados de Pesquisa da Unicamp Dataverse OAI Archive
• Dataset: network pharmacology, molecular docking and molecular dynamics analysis of pterostilbene targets in neurodegenerative diseases#206720RepOD Dataverse OAI Archive
• Structural dynamics of pathogenic ABCC8 single-nucleotide variants and their interactions with gliclazide#366060ARPHA OAI-PMH Endpoint
• Investigation of reverse ionic diffusion in forward-osmosis-aided dewatering of microalgae: A molecular dynamics study#261000Animo Repository
• Replication Data for: Light Martini water accelerates sampling in coarse-grained molecular dynamics simulations#437870TUDOdata Dataverse OAI Archive
• Mechanistic insights into the disaggregation of amyloid-β fibrils by EPPS via replica-exchange molecular dynamics simulations#125797Europe PMC
• A unified formulation of the constant temperature molecular dynamics methods#6382OpenAlex
• How glycosylation turns proteins into molecular precision tools: A Molecular Dynamics study#269017MURAL
• Unravelling the multi-target mechanism of methoxylated flavonoids in Parkinson's disease: Insights from network pharmacology and molecular dynamics#123357Europe PMC
• Quinazolinone–hydroxamate derivatives as potential HDAC8 inhibitors: An integrated docking, ADME, DFT, and molecular dynamics study#466997ARPHA OAI-PMH Endpoint
• Molecular dynamics with coupling to an external bath#6309OpenAlex
• A molecular dynamics study of ionic transport in bulk and confined ionic liquids#166581HAL (France)
• CHARMM topology and parameter files for molecular dynamics simulations of the FtAlkB active site#221930RepOD Dataverse OAI Archive
• UNCOVERING FUNDAMENTAL PHYSICS OF ENERGY MATERIALS WITH QUANTUM MECHANICS, MOLECULAR DYNAMICS, AND APPLIED MACHINE LEARNING#263695ScholarlyCommons at Penn
• Design, synthesis, characterization, molecular docking, MM-GBSA analysis, and molecular dynamics simulation of novel coumarin-hydrazone derivatives as potential carbonic anhydrase inhibitors#650091ARPHA OAI-PMH Endpoint
• Kinesin-5/Cut7 C-terminal tail phosphorylation influence on motor regulation through multi-scale molecular modelling#214688Zenodo (CERN)
• P<scp>ACKMOL</scp>: A package for building initial configurations for molecular dynamics simulations#6980OpenAlex
• Molecular Dynamics Simulation Data and Analysis Workflow to Investigate Chain Interlocking in the Guanidine-II Riboswitch Dimer#631498Radar OAI Repository
• Molecular dynamics with Langevin equation using local harmonics and Chandrasekhar’s convolution#954415Koc University Digital Collections
• P3MaZe: a Mass-Zero constrained-dynamics formulation of particle–mesh electrostatics#330533Materials Cloud Archive
• Structural and interfacial properties of the CO2-in-water foams prepared with sodium dodecyl sulfate (SDS): A molecular dynamics simulation study#948337Repositorio de Universidad Autónoma de Chile.
• Molecular Dynamics Modeling of a CNT–CMC–Cement Mixture: Understanding Its Molecular Mechanical and Physical Properties at the Molecular Scale#665246HAL (France)
• Effects of salinity on the CO2 permeation across lipid bilayer for microalgae biofixation: A molecular dynamics study#260999Animo Repository
• Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study#276410Repositorio de datos de investigación de la Universidad de Chile Dataverse OAI Archive
• Long time scale molecular dynamics subspace integration method applied to anharmonic crystals and glasses#935023Koc University Digital Collections
• Synergistic Density Functional Theory and Molecular Dynamics Approach to Elucidate PNIPAM–Water Interaction Mechanisms#666832Repositorio Institucional de la Universidad de Burgos (RIUBU)
• Molecular dynamics of halide perovskite alloys#276429Repositorio de datos de investigación de la Universidad de Chile Dataverse OAI Archive
• Combining optimal control theory and molecular dynamics for protein folding#954555Koc University Digital Collections
• Molecular dynamics simulation in traditional Chinese medicine research: from molecular mechanisms to multiscale validation.#436950NCBI PubMed Central
• A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals#464488ISTA Publications
• EFFECT OF NANOCONFINEMENT ON RELAXATION DYNAMICS \& CRYSTALLIZATION OF MOLECULAR GLASSES#929286ScholarlyCommons
• Oxide ion dynamics in hexagonal perovskite mixed conductor Ba7Nb4MoO20: a comprehensive ab initio molecular dynamics study#171067HAL (France)
• The turn less taken: Investigating patterns in β-turn dynamics using large-scale molecular dynamics data#264574bioRxiv / medRxiv
• Molecular simulations of mechanical effects of adsorption in gas and liquid phases#383715Digital Commons @ NJIT
• 617 Molecular Dynamics Simulation on Anisotropy of Heat Conduction#69677J-STAGE (Japan)
• Molecular Dynamics of PFAS in Aquatic Organisms#442644IDEALS @ University of Illinois Urbana-Champaign
• Dynamics of molecular fluctuations in gene regulatory networks#824247Southampton
• Unveiling the Impact of Drug-Sensitive Mutations on HIV-1 Protease Dynamics: A Molecular Dynamics Simulation Study of the T12A, L63Q, and H69N Variants#213218HAL (France)
• Modeling competitive adsorption and diffusion of CH4/CO2 mixtures confined in mature type-II kerogen: Insights from molecular dynamics simulations#153852HAL (France)
• Molecular Dynamics Studies on Wetting Behavior of Silicon Surfaces and Heat Transfer Characteristics of Electrolyte Solution Filled Silicon Nano-Channels#1027099İzmir Yüksek Teknoloji Enstitüsü

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