molecular-dynamics-simulations

Documents about molecular-dynamics-simulations

• Exploring side chain conformational space of a synthetic polypeptide: Towards realistic molecular dynamics studies of poly-γ-benzyl-l-glutamate in solution#370680HAL (France)
• Exploring RNA destabilization mechanisms in biomolecular condensates through atomistic simulations#257446HAL (France)
• Unveiling the lithium-ion transport mechanism in Li{sub 2}ZrCl{sub 6} Solid-State Electrolyte {ital via} deep learning-accelerated molecular dynamics simulations.#679625OSTI.gov
• 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
• Antidiabetic potential of Mentha piperita essential oil: GC–MS profiling, in vitro, in vivo and in silico analyses#218072HAL (France)
• A report on the mechanisms of sweeteners in four musculoskeletal disorders: Insights from network toxicology, molecular docking, and molecular dynamics simulations#446576PLOS
• Unraveling the Complexity of Host-Microbe Interactions Through Integrative Omics and Systems Biology Approaches#169167DigitalCommons@USU
• 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)
• Replication Data for: Photoexcitation induces translocation of a common fluorescent pH and proton-transfer probe confined in reverse micelles#207675TUDOdata Dataverse OAI Archive
• 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
• 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
• Molecular dynamics datasets for comparison of irradiated and relaxed Fe–Ni–Cr alloy structures#302126RepOD Dataverse OAI Archive
• Ion-Mediated adsorption of amyloid‑β peptides at the liquid/liquid interface: insights from electrochemistry and molecular dynamics simulations#470057ULRR
• Effects of force field selection on the computational ranking of MOFs for CO2 separations#955332Koc University Digital Collections
• Characterization of mosquitocidal Bacillus thuringiensis strains and identification of a Cry30G variant#377979HAL (France)
• Simulations of an Extended Tau/Tubulins Interface Reveal a Complex Disorder–Disorder Interplay Mediated by the C-Terminal Tails#460938HAL (France)
• Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations#464487ISTA Publications
• Artificial intelligence and ultra-high performance computing methods and experiments for drug discovery: virtual screening, deep learning, molecular dynamics simulations, ADMET modelling, and experimental validation.#653512NCBI PubMed Central
• Urea disrupts lithium solvation shells : multinuclear NMR and MD insights into aqueous electrolytes based on deep eutectic solvents#205872HAL (France)
• Unraveling membrane protein localization and interactions in nanodiscs#439905S-Space: Seoul National University
• Probing temperature responsivity of microgels and its interplay with a solid surface by super-resolution microscopy and numerical simulations#644928Materials Cloud Archive
• Computational design of new peptide inhibitors for amyloid beta (A beta) aggregation in Alzheimer's disease: application of a novel methodology#954604Koc University Digital Collections
• An insight into the effects of mix-wettability micro/nano structured surface on droplet spreading and heat transfer: with molecular dynamic simulations#447224University of Nottingham Repository
• Comparative in silico study of the differences in the structure and ligand interaction properties of three alpha-expansin proteins from Fragaria chiloensis fruit#935836Repositorio de Universidad Autónoma de Chile.
• Data of the publication: Coupled Protonation Equilibria Drive Amino Acid Accumulation Near Proteins#212302TUdatalib System
• Part 1 - Input files for DFT calculations and umbrella sampling MD simulations of the first step of the Strecker reaction#466474TUDOdata Dataverse OAI Archive
• 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)
• Entropy transfer between residue pairs and allostery in proteins: quantifying allosteric communication in ubiquitin#934955Koc University Digital Collections
• Data and code for: Integrating machine learning, molecular docking, and 100-ns molecular dynamics simulations to identify SLC6A4 and DPP4 as direct targets of koumine in ulcerative colitis#353647Figshare
• K16F/E22F Mutation Promotes Oligomerization and Alters β-Sheet Topology of Aβ16–22 Peptides: Insights from Molecular Dynamics Simulations#476121HAL (France)
• Comprehensive <i>in vitro</i> antimicrobial and antiviral evaluation, GC- MS profiling, <i>in silico</i> molecular docking and molecular dynamics simulations of <i>Achillea millefolium</i> essential oil#451872Figshare
• 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
• Pressure dependence of the interfacial structure of potassium chloride films on iron#669662eScholarship
• 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
• Variations of the Mycobacterium abscessus F-ATP synthase subunit a-c interface alter binding and potency of the anti-TB drug bedaquiline#190016NTU Digital Repository
• Tipping the scale from disorder to alpha-helix: folding of amphiphilic peptides in the presence of macroscopic and molecular interfaces#954782Koc University Digital Collections
• Computational screening of metal-organic frameworks for membrane-based CO2/N-2/H2O separations: best materials for flue gas separation#955336Koc University Digital Collections
• Primary defect production from molecular dynamics simulations of high-energy displacement cascades in NbMoTaW alloys#609447eScholarship
• Multiscale mechanistic design of hydrophobic natural DES for PFAS extraction: from quantum chemistry to high-throughput screening#654532Repositorio Institucional de la Universidad de Burgos (RIUBU)