molecular-dynamics

Documents about molecular-dynamics

• Exploring nucleon-nucleon collisions and clusterization within the antisymmetrized molecular dynamics transport model by means of a Bayesian analysis on a dataset from the FAZIA setup#330267HAL (France)
• Characterization of mosquitocidal Bacillus thuringiensis strains and identification of a Cry30G variant#377979HAL (France)
• Unlocking the Dynamics of Human SPPL2a: First Atomistic Characterization of an Alzheimer’s-Linked Intramembrane Protease#382030Figshare
• Electronic Structure and Symmetry: Impact on Vibrational Spectra of Small Clusters#387416DigitalCommons@Kennesaw State University
• Integrative in silico and experimental identification of non-covalent UBE2N inhibitors enhancing PARP inhibitor sensitivity#430271HAL (France)
• Engineering nanoscale heterogeneities in thin film metallic glasses via alloying with immiscible elements#445562HAL (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
• Targeting Bothrops asper venom enzymes: Steroidal derivatives as potential inhibitors of phospholipase A2 and serine proteinases#626683Repositorio UNAB
• Metal–bicarbonate ion pairing in alkaline aqueous solutions from multilevel embedded correlated wavefunction theory and molecular dynamics#631395OSTI.gov
• 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
• NH2- in a cold ion trap with He buffer gas: Ab initio quantum modeling of the interaction potential and of state-changing multichannel dynamics#955391Koc University Digital Collections
• Investigation of molecular membrane dynamics using advanced scattering- and fluorescence-based single-particle tracking / Giovanni de Angelis ; Gutachter: Christian Eggeling, Michael Schmitt, Iztok Urbančič#1052372Deutsche Nationalbibliothek
• 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
• Structure/activity analysis of task-3 channel antagonists based on a 5,6,7,8 tetrahydropyrido[4,3-d]pyrimidine#948879Repositorio de Universidad Autónoma de Chile.
• CB[5]@CB[10]. Dynamics and Interaction Energy Considerations in a Molecular Gyroscope from MD+EDA Calculations#229636Figshare
• CB[5]@CB[10]. Dynamics and Interaction Energy Considerations in a Molecular Gyroscope from MD+EDA Calculations#229637Figshare
• CB[5]@CB[10]. Dynamics and Interaction Energy Considerations in a Molecular Gyroscope from MD+EDA Calculations#229638Figshare
• Semiclassical molecular dynamics for IR spectroscopy of molecules and materials#239266IRIS
• Unraveling membrane protein localization and interactions in nanodiscs#439905S-Space: Seoul National University
• Molecular docking and dynamics simulation studies uncover the host-pathogen protein-protein interactions in soybean (Glycine max (L.) Merr.) and Groundnut bud necrosis virus: first report.#457537NCBI PubMed Central
• Regulatory dynamics of molecular determinants in divergent rice varieties under the influence of nano-structured Zinc: an integrative study of OsbZIP genes and their targeting miRNAs.#465409NCBI PubMed Central
• Replication Data for: How sensitive are protein hydration shells to electrolyte concentration and protein composition?#466463TUDOdata Dataverse OAI Archive
• Part 2 - HDNNP files for the first part of the Strecker synthesis for all active learning cycles#466475TUDOdata Dataverse OAI Archive
• Probing temperature responsivity of microgels and its interplay with a solid surface by super-resolution microscopy and numerical simulations#644928Materials Cloud Archive
• Cooling and quenching of (MgH+)-Mg-24(X-1 Sigma(+)) by He-4(S-1) in a Coulomb trap: A quantum study of the dynamics#934858Koc University Digital Collections
• Composition-induced structural transitions in mixed rare-gas clusters#934891Koc University Digital Collections
• Self-Folding and Self-Scrolling Mechanisms of Edge-Deformed Graphene Sheets: A Molecular Dynamics Study#974120arXiv (All)
• Global Minima of the Thomson Problem in a Disk: A Molecular Dynamics Approach with Fixed Border Charges#1034570arXiv (All)
• 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
• Data of the publication: DosCalc: a parallelized tool to compute degree of freedom-separated density of states#207639TUdatalib System
• Temperature driven morphological changes of palladium nanoparticles from machine learning force fields#254219HAL (France)
• A non-equilibrium atomic-scale simulation for time-evolutional spin dynamics of a radical bridged trinuclear Ni(II) complex#291635HAL (France)
• Raw data for "Mapping of dynamic allostery within p38 alpha kinase via network analyses and NMR spectroscopy"#393640TUDOdata Dataverse OAI Archive
• Ab-initio study of hydrogen bond networks in 1,2,3-triazole phases#463860Dbt
• Mutagenesis and free energy calculations to optimize the ProRgpB inhibitor loop and identify variants with higher affinity for Porphyromonas gingivalis RgpB#626646Repositorio UNAB
• Intercalation of Transition Metals into MXenes: Impact on Electronic and Pseudocapacitive Properties#665340HAL (France)
• Unraveling Ofloxacin Behavior in Aqueous Environments: Molecular Dynamics of Colloidal Formation and Surface Adsorption Mechanisms#677146HAL (France)
• On the Thermomechanical Properties and Fracture Patterns of the Novel Nonbenzenoid Carbon Allotrope (Biphenylene Network): A Reactive Molecular Dynamics Study#974130arXiv (All)
• Interpretation of Ion Irradiation and Neutron Irradiation Damage in Additively Manufactured 316 Stainless Steel using Multiscale Modeling#495745OSTI.gov
• Project regarding the rate-determining step of the Morita-Baylis-Hillmann reaction in water using well-tempered metadynamics#206665Repositório de Dados de Pesquisa da Unicamp Dataverse OAI Archive
• An investigation of deformation mechanisms for grain size strengthening using molecular dynamics#306113Springer Nature OA
• Insight into friction in carbon nanotubes: guest-host interactions and temperature-driven pinning and unpinning in nanopeapods#326234HAL (France)
• Formation of weakly-bound rare-gas complexes in helium nanodroplets revealed by phenomenological inclusion of superfluidity in classical mechanics#347935HAL (France)
• A Computational Structural Analysis of Host Insertions in the Polyproline Region of the Hepatitis E Virus pORF1 Polyprotein#398723HAL (France)
• Part 4 - Results: HDNNP and free energy profile of the first step of the Strecker synthesis#466466TUDOdata Dataverse OAI Archive
• The effect of Cu on Ni/γ-Al2O3 catalyst for the thermal decomposition of methane: An ab initio molecular dynamics investigation#471138Animo Repository
• EFFECTS OF MOLECULAR ARCHITECTURE, CONCENTRATION, AND APPLIED PERTURBATIONS ON THE STRUCTURE AND DYNAMICS OF POLYMER- AND MEMBRANE-BASED NANOPARTICLES#823231LSU Digital Commons
• Data of the publication: Coupled Protonation Equilibria Drive Amino Acid Accumulation Near Proteins#212302TUdatalib System
• Bisphenol A exposure in myasthenia gravis: Potential targets and mechanisms revealed by network toxicology and molecular dynamics#409726PLOS