molecular-dynamics

Documents about molecular-dynamics

• Part 3 - Datasets of all active learning cycles of constructing a HDNNP for the first step of the Strecker synthesis#466473TUDOdata Dataverse OAI Archive
• Part 1 - Input files for DFT calculations and umbrella sampling MD simulations of the first step of the Strecker reaction#466474TUDOdata Dataverse OAI Archive
• Molecular dynamics between amorphous and crystalline phases of e-beam irradiated piezoelectric PVDF thin films employing solid-state NMR spectroscopy#684904HAL (France)
• Targeting CCR3 with antagonist SB 328437 sensitizes 5‑fluorouracil‑resistant gastric cancer cells: Experimental evidence and computational insights#948647Repositorio de Universidad Autónoma de Chile.
• A transferable coarse-grained model for diphenylalanine: how to represent an environment driven conformational transition#954509Koc University Digital Collections
• Exploring the Elastic Properties and Fracture Patterns of Me-Graphene Monolayers and Nanotubes through Reactive Molecular Dynamics Simulations#974138arXiv (All)
• Structure and Dynamics of Paramagnetic Iron(II) Sites from the DFT-Assisted Solid-State NMR of Molecular and Surface Species#68255HAL (France)
• Comparison Of Interaction Of Poly(Ethylene Glycol) And Poly(Oligo (Ethylene Glycol) Methyl Ether Methacrylate) With Water Using Molecular Dynamics Simulation#195234İzmir Yüksek Teknoloji Enstitüsü
• A molecular dynamics investigation of water migration in a lipid bilayer for microalgae drying#261002Animo Repository
• Enhanced solidification/stabilization of Pb and Cd in contaminated farmland soils using graphene quantum dots: A multi-scale study#284431Infoscience
• Exact formula and spectral decomposition of the heat flux in molecular dynamics for arbitrary many-body potentials#364038HAL (France)
• Etude de la liaison hydrogène par spectroscopie vibrationnelle et simulation dynamique moléculaire d'alcools en condition supercritique#364160HAL (France)
• To Affinity & Beyond: Exploring Sequence Selectivity of Small Molecules for the DNA Minor Groove#492223ScholarWorks@GSU
• The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study#644951Materials Cloud Archive
• Tuning MXene Properties through Cu Intercalation: Coupled Guest/Host Redox and Pseudocapacitance#665342HAL (France)
• In silico analysis of C₆₀ fullerene interaction with TMPRSS2: toward novel COVID-19 prevention approaches#463859Dbt
• Characterizing Stiffness Dynamics of Normal and Malignant Breast Spheroids Using Brillouin Microscopy#215015DigitalCommons@WayneState
• Structure-Property Relationship of Perylene Bisimide Macrocycles Probed by Atomic Force Microscopy and Single-Molecule Fluorescence Spectroscopy#247128Lund University Publications
• Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Nonconservative Forces#261804Figshare
• Papaverinol-N-Oxide: A Microbial Biotransformation Product of Papaverine with Potential Antidiabetic and Antiobesity Activity Unveiled with In Silico Screening#284378HAL (France)
• Eco-friendly synthesis of an antimicrobial polymer (1,4-bis(methacryloyl)piperazine) via maghnite catalysis: in vitro activity and in silico drug-likeness#300985HAL (France)
• Mechanistic insights into Acetic acid extraction using Menthol-based type V Hydrophobic Eutectic Solvents: Liquid-liquid equilibrium and molecular dynamics study#374116Figshare
• Data of supplementary material: Cluster structures of neutral naproxen (NPX) and its deprotonated form (NPX-) in the gas phase, water (WAT), acetonitrile (ACN), and ethanol (ETH)#469614Repositório de Dados de Pesquisa da Unicamp Dataverse OAI Archive
• K16F/E22F Mutation Promotes Oligomerization and Alters β-Sheet Topology of Aβ16–22 Peptides: Insights from Molecular Dynamics Simulations#476121HAL (France)
• Understanding the Interaction of Pluronics L61 and L64 with a DOPC Lipid Bilayer: An Atomistic Molecular Dynamics Study#629381eScholarship
• Effects of tensile and compressive stresses on the surface morphology and microscopic adhesion properties of asphalt after chloride salt erosion#651369Digital Commons @ Michigan Tech
• Simulation of H-2/CH4 mixture permeation through MOF membranes using non-equilibrium molecular dynamics#955340Koc University Digital Collections
• A Reactive Molecular Dynamics Study on the Mechanical Properties of a Recently Synthesized Amorphous Carbon Monolayer Converted into a Nanotube/Nanoscroll#974118arXiv (All)
• Simulation data and scripts from: Catalytic triad-inspired nanozyme catalysts for ester hydrolysis in organic solvent mixtures#215130Figshare
• Data publication: The CP-PAW Code Package for First-Principles Calculations from a User's Perspective#393463RODARE
• Apolipoprotein A-I Mimetic Peptide-Lipid Assemblies : A Molecular Dynamics Study#670074HAL (France)
• Investigation of the interaction between the large and small subunits of potato ADP-glucose pyrophosphorylase#934959Koc University Digital Collections
• Comparison of various schemes to determine the Young's modulus of disordered carbon nanomembranes compared to crystalline graphene#965606Bielefeld Pub
• Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case#257814Infoscience
• Solvated Molecular Dynamics Simulations for publication: Chemical Mechanism of Allosteric and Asymmetric Dark Reversion in a Bacterial Phytochrome Uncovered by Cryo-EM.#271172api.researchdata.se
• Computational Insight into Free Molecular Rotors in Crystalline Solids: Inertial Rotation and Langevin Dynamics#287788Figshare
• Resolution of Physics and Deep Learning-based Protein Engineering Filters: A Case Study with a Lipase for Industrial Substrate Hydrolysis#390814BYU ScholarsArchive
• Radicals Transforming Organic Matter: Implications for Non-Pyrogenic Black Carbon and Nitrogen Formation, Molecular Dynamics in Tropical Soils, and Lignin Valorization#396651ODU Digital Commons
• Molecular dynamics simulation study on the thermophysical properties of <i>n</i>-eicosane@IRMOFs composite phase change materials#424554Figshare
• Novel Labdane Diterpenes-Based Synthetic Derivatives: Identification of a Bifunctional Vasodilator That Inhibits CaV1.2 and Stimulates KCa1.1 Channels#430405IRIS
• Mechanism of ion adsorption to aqueous interfaces: Graphene/water vs. air/water#614708eScholarship
• Pressure dependence of the interfacial structure of potassium chloride films on iron#669662eScholarship
• Genomic epidemiology unveils the dynamics and spatial corridor behind the Yellow Fever virus outbreak in Southern Brazil#336521SUNScholar
• Postoperative circulating cell-free DNA (cfDNA) dynamics as an early indicator of molecular residual disease in lung cancer: preliminary results and correlation with TNM status, adjuvant therapy, and clinical outcome#245139ARPHA OAI-PMH Endpoint
• Brown-eyed Susan (<i>Rudbeckia triloba</i>): Ethnobotany, Cultivation Dynamics, and Phenological Longevity#436110Figshare
• CoTAR: Topology and Atomic State Reconstruction in Condensed Phases#983667Figshare
• CoTAR: Topology and Atomic State Reconstruction in Condensed Phases#983668Figshare
• Radiation shielding performance of PbO–B_2O_3–SiO_2 glass–ceramics: insights from molecular dynamics, theoretical analyses, and Monte Carlo simulations#150700Springer Nature OA
• Langmuir method data, BAM images, characteristic parameters for liposomes and MD data for amantadine-induced reorganization of model SARS-CoV-2 lipid envelopes.#414535Dane Badawcze UW Dataverse OAI Archive
• Prediction of Distal Mutation Effects in Enzymes via Integration of Molecular Dynamics Descriptors and Zero-Shot Model#440516Figshare