molecular simulations - Robuta Search

https://www.frontiersin.org/journals/physics/articles/10.3389/fphy.2025.1614785/full Frontiers | Molecular simulations of cavitation bubble dynamics We study the cavitation bubble that forms as a nano-scale spherical surface is detached from a flat surface using molecular dynamics (MD) simulations. This i... molecular simulations frontiers cavitation bubble dynamics https://openreview.net/forum?id=VPHFKbhJIJ Symmetry-Driven Discovery of Dynamical Variables in Molecular Simulations | OpenReview We introduce a novel approach for discovering effective degrees of freedom (DOF) in molecular dynamics simulations by mapping the DOF to approximate symmetries... discovery of molecular simulations symmetry driven dynamical https://openreview.net/forum?id=tkNTyOne7P Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields |... molecular simulations neural network https://www.sdsc.edu/news/2021/PR20210602_GPU_molecular_simulations.html?image A Quantum Leap for Molecular Simulations on GPUs A Quantum Leap for Molecular Simulations on GPUs quantum leap molecular simulations gpus https://www.uni-marburg.de/en/fb15/researchgroups/ag-tallarek/current-events/news/new-funding-for-molecular-simulations-at-steinbuch-centre-for-computing-and-tomographic-studies-at-karlsruhe-nano-micro-facility-karlsruhe-institute-of-technology-kit New Funding for Molecular Simulations at Steinbuch Centre for Computing and Tomographic Studies at... New funding has been achieved for Molecular Simulations and Electron Tomography for upcoming studies in our group. molecular simulations https://www.fz-juelich.de/en/jsc/news/events/2014/forcefields-2014/molecular-dynamics-simulations-of-edge-dislocations-in-iron-interacting-with-grain-boundaries Molecular dynamics simulations of edge dislocations in iron interacting with grain boundaries molecular dynamics https://www.frontiersin.org/journals/molecular-biosciences/articles/10.3389/fmolb.2021.795367/full Frontiers | Single-Molecule Microscopy Meets Molecular Dynamics Simulations for Characterizing the... DNA-binding proteins trigger various cellular functions and determine cellular fate. Before performing functions such as transcription, DNA repair, and DNA r... single molecule molecular dynamics frontiers microscopy meets https://pmc.ncbi.nlm.nih.gov/articles/PMC9280624/ 3D-QSAR-Based Pharmacophore Modeling, Virtual Screening, and Molecular Dynamics Simulations for the... Spleen tyrosine kinase (SYK) is an essential mediator of immune cell signaling and has been anticipated as a therapeutic target for autoimmune diseases,... https://www.uni-marburg.de/de/fb16/ipc/aktuelles/events/2026/dphg_2026-05-04 Termin: Molecular Dynamics Simulations as a Tool to Identify True Hits from Virtual Screening... DPhG-Vortrag im Sommersemester 2026 https://www.frontiersin.org/journals/bioengineering-and-biotechnology/articles/10.3389/fbioe.2023.1200293/full Frontiers | Enzyme immobilization studied through molecular dynamic simulations In recent years, simulations have been used to great advantage to understand the structural and dynamic aspects of distinct enzyme immobilization strategies,... enzyme immobilization frontiers studied molecular dynamic https://www.mdpi.com/1422-0067/20/23/5834 Virtual Screening Using Pharmacophore Models Retrieved from Molecular Dynamic Simulations Pharmacophore models are widely used for the identification of promising primary hits in compound large libraries. Recent studies have demonstrated that... virtual screening using pharmacophore models retrieved https://www.sdsc.edu/news/2023/PR20230613_H20_phase_sims.html Groundbreaking Simulations of Water's Phase Diagram Advance Study of Complex Molecular Systems In a groundbreaking study published in Nature Communications, scientists from UC San Diego have made a major stroke in simulating water's phase diagram with... of water s phase https://elifesciences.org/reviewed-preprints/102410v1/figures Molecular dynamics simulations illuminate the role of sequence context in the ELF3-PrD-based... https://www.cea.fr/drf/english/Lists/publications20112013/StructuredDisplayForm.aspx?ID=10849 Molecular Dynamics Simulations of a Characteristic DPC Micelle in Water molecular dynamics simulations characteristic dpc micelle https://www.cea.fr/drf/Lists/publications20112013/StructuredDisplayForm.aspx?ID=14773 Molecular Dynamics Simulations of a Characteristic DPC Micelle in Water molecular dynamics simulations characteristic dpc micelle https://easychair.org/publications/preprint/VfF3 Investigating Ligand Binding Mechanisms Through Molecular Dynamics Simulations ligand binding molecular dynamics investigating mechanisms simulations https://arxiv.org/abs/2508.02170 [2508.02170] Comparative molecular dynamics simulations of charged solid-liquid interfaces with... Abstract page for arXiv paper 2508.02170: Comparative molecular dynamics simulations of charged solid-liquid interfaces with different water models molecular dynamics https://www.nist.gov/publications/theory-polymer-nanopore-interactions-refined-using-molecular-dynamics-simulations Theory of Polymer-Nanopore Interactions Refined Using Molecular Dynamics Simulations | NIST Feb 19, 2017 - Molecular dynamics (MD) simulations were used to refine and extend a theoretical model that describes the interactions of single polyethylene glycol molecules ( theory of molecular dynamics polymer nanopore interactions https://elifesciences.org/articles/23471 Modeling Hsp70/Hsp40 interaction by multi-scale molecular simulations and coevolutionary sequence... Integration of complementary computational approaches reveals an evolutionarily conserved interaction interface between molecular chaperones Hsp70 and Hsp40,... multi scale https://www.mdpi.com/1422-0067/23/3/1771 Molecular Docking and Molecular Dynamics Simulations Discover Curcumin Analogue as a Plausible Dual... Recently, the world has been witnessing a global pandemic with no effective therapeutics yet, while cancer continues to be a major disease claiming many lives.... molecular docking https://www.osti.gov/pages/biblio/2356827-xe-recovery-from-nuclear-power-plants-off-gas-streams-molecular-simulations-gas-permeation-through-dd3r-zeolite-membrane Xe Recovery from Nuclear Power Plants Off-Gas Streams: Molecular Simulations of Gas Permeation... The U.S. Department of Energy's Office of Scientific and Technical Information nuclear power plants https://www.omicsonline.org/scholarly/molecular-dynamics-simulations-journals-articles-ppts-list.php Molecular Dynamics Simulations | List of High Impact Articles | PPts | Journals | Videos Molecular Dynamics Simulations High Impact List of Articles PPts Journals 13427 molecular dynamics list of high impact simulations https://www.sdsc.edu/news/2018/PR20180305_protein_binding.html SDSC Simulations Reveal How a Heart Drug Molecular Switch Is Turned On and Off SDSC Simulations Reveal How a Heart Drug Molecular Switch Is Turned On and Off https://www.iitk.ac.in/chm/index.php/school-on-understanding-molecular-simulations School on Understanding Molecular Simulations school understanding molecular simulations https://www.mdpi.com/1422-0067/24/4/4232 All-Atom Molecular Dynamics Simulations Indicated the Involvement of a Conserved Polar Signaling... The type I cannabinoid G protein-coupled receptor (CB1, GPCR) is an intensely investigated pharmacological target, owing to its involvement in numerous... https://www.mdpi.com/1422-0067/23/14/7558 Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for... (1) Background: Virtual screening campaigns require target structures in which the pockets are properly arranged for binding. Without these, MD simulations can... molecular dynamics https://www.uni-kassel.de/fb14bau/en/institutes/institut-fuer-baustatik-und-baudynamik/structural-analysis/research/using-finite-element-codes-as-a-numerical-platform-to-run-molecular-dynamics-simulations.html Using finite element codes as a numerical platform to run molecular dynamics simulations - FB14BAU... https://elifesciences.org/articles/45318 Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a... We are writing to respond to the comment by Gapsys and de Groot, 2019 on our article about molecular dynamics simulations of human hemoglobin (El Hage et al.,... https://iitk.ac.in/chm/index.php/statistical-mechanics-and-molecular-simulations Statistical Mechanics and Molecular Simulations statistical mechanics molecular simulations https://iitk.ac.in/chm/index.php/school-on-understanding-molecular-simulations School on Understanding Molecular Simulations school understanding molecular simulations https://www.data.gov.uk/dataset/a0d5f407-9f38-4a3d-b353-f4845134869e/input-parameters-for-ab-initio-molecular-dynamics-simulations-of-water-at-non-ambient-pressure- Input parameters for ab initio molecular dynamics simulations of water at non-ambient pressure and... ab initio molecular dynamics https://elifesciences.org/articles/35560 Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size |... Simulations of the unliganded human hemoglobin tetramer, which for the first time yield a thermodynamically stable system, cast doubts on the use of standard... https://www.osti.gov/pages/biblio/1830225-role-saxs-molecular-simulations-structure-elucidation-dna-aptamer-against-lung-cancer The role of SAXS and molecular simulations in 3D structure elucidation of a DNA aptamer against... The U.S. Department of Energy's Office of Scientific and Technical Information https://www.frontiersin.org/research-topics/16796/molecular-dynamics-simulations-of-metalloproteins-and-metalloenzymes/magazine Molecular Dynamics Simulations of Metalloproteins and Metalloenzymes | Frontiers Research Topic Metalloproteins and metalloenzymes are routinely investigated via molecular dynamics simulations despite the challenges due to the presence of metal ions.... molecular dynamics simulations metalloproteins metalloenzymes frontiers https://arxiv.org/abs/2201.08110 [2201.08110] NNP/MM: Accelerating molecular dynamics simulations with machine learning potentials... Abstract page for arXiv paper 2201.08110: NNP/MM: Accelerating molecular dynamics simulations with machine learning potentials and molecular mechanic molecular dynamics https://pmc.ncbi.nlm.nih.gov/articles/PMC7534544/ Improving Protein-Ligand Docking Results with High-Throughput Molecular Dynamics Simulations - PMC Structure-based virtual screening (SBVS) relies on classical scoring functions that often fail to reliably discriminate binders from non-binders. In this work,... protein ligand docking https://www.frontiersin.org/journals/materials/articles/10.3389/fmats.2020.00001/full Frontiers | Influence of Emulsifier on Surface Mass Transfer Based on Molecular Dynamics Simulations To explore the effect of emulsifier structure on mass transfer performance, and provide theoretical basis and ideas for the structure design of new asphalt e... on surface