Robuta

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 dynamicssimulationsfrontiersresearchtopic https://skoge.folk.ntnu.no/prost/proceedings/aiche-2006/data/papers/P61147.HTM 94c Molecular Dynamics Simulation of Na-Montmorillonite Nanocomposite Materials molecular dynamicssimulationmontmorillonitematerials https://pure.psu.edu/en/publications/comparison-of-thermal-and-catalytic-cracking-of-1-heptene-from-re/ Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics... molecular dynamicscomparisonthermalcatalyticcracking https://www.inderscience.com/info/inarticle.php?artid=12325 Article: Molecular dynamics modelling and simulation of nanoscale ductile cutting of silicon... Inderscience is a global company, a dynamic leading independent journal publisher disseminates the latest research across the broad fields of science,... modelling and simulationmolecular dynamicsarticlecuttingsilicon https://scholar.xjtu.edu.cn/en/publications/pyrolysis-mechanisms-of-graphene-oxide-revealed-by-reaxff-molecul/ Pyrolysis mechanisms of graphene oxide revealed by ReaxFF molecular dynamics simulation - Xi'an... graphene oxidemolecular dynamicspyrolysismechanismsrevealed https://research.uaeu.ac.ae/en/publications/calculation-of-chromophore-excited-state-energy-shifts-in-respons/fingerprints/ Calculation of chromophore excited state energy shifts in response to molecular dynamics of... in responsemolecular dynamicscalculationexcitedstate https://research.hub.ku.edu.tr/entities/publication/12a705f7-0d90-45f5-809e-bd0aaac78813 Recent Advances in Molecular Dynamics Simulations of Gas Diffusion in Metal Organic Frameworks recent advancesmolecular dynamicssimulationsgasdiffusion https://arxiv.org/abs/2305.05475 [2305.05475] A local resampling trick for focused molecular dynamics Abstract page for arXiv paper 2305.05475: A local resampling trick for focused molecular dynamics a localmolecular dynamicstrickfocused https://imechanica.org/taxonomy/term/6895 molecular dynamics simulation | iMechanica molecular dynamicssimulationimechanica https://elsevier.digitalcommonsdata.com/datasets/5vvht8g5z3/1 mm_par2.0: An object-oriented molecular dynamics simulation program parallelized using a... Abstract We have revised a general purpose parallel molecular dynamics simulation program mm_par using the object-oriented programming. We parallelized the... object orientedmolecular dynamicssimulation programmmusing https://resources.sw.siemens.com/nl-NL/case-study-argonne-national-laboratory/ Argonne Systems uses HPCWorks to smooth out quantum molecular dynamics simulations | Siemens Argonne Systems uses HPCWorks to smooth out quantum molecular dynamics simulations molecular dynamicssystemsusessmoothquantum https://manual.gromacs.org/2024.4/user-guide/mdp-options.html Molecular dynamics parameters (.mdp options) - GROMACS 2024.4 documentation molecular dynamicsparametersmdpoptionsgromacs https://scholars.cityu.edu.hk/en/activities/nano-engineering-of-construction-materials-using-molecular-dynami/ Nano-engineering of construction materials using molecular dynamics simulations: Prospects and... construction materialsmolecular dynamicsnanoengineeringusing https://iris.cnr.it/handle/20.500.14243/371195 Collective Mode Mining from Molecular Dynamics Simulations: A Comparative Approach molecular dynamicscollectivemodeminingsimulations https://ricerca.sns.it/handle/11384/2090 DNA Capture Mechanism on Silicon Nanowires: a Molecular Dynamics Approach molecular dynamicsdnacapturemechanismsilicon https://researchwith.njit.edu/en/publications/a-molecular-dynamics-implementation-of-the-3d-mercedes-benz-water/ A molecular dynamics implementation of the 3D Mercedes-Benz water model - New Jersey Institute of... molecular dynamicsmercedes benznew jerseyimplementationwater https://etd.auburn.edu/handle/10415/9080 Equilibrium Molecular Dynamics Study of Phonon Transport Properties at High Temperatures molecular dynamicshigh temperaturesequilibriumstudyphonon https://repositori.urv.cat/estatic/TFG0011/en_TFG9034.html Molecular Dynamics Simulations of Molecular Glue Degraders: targeting the DDB1-CDK12-Cyclin K... Targeted protein degradation using molecular glue degraders is a novel therapeutic strategy for modulating hard-to-drug proteins like CDK12. This thesis... molecular dynamicssimulationsgluetargetingcyclin https://research.chalmers.se/en/publication/541044 Machine Learning in Molecular Dynamics Simulations of Biomolecular Systems Machine learning (ML) has emerged as a pervasive tool in science, engineering, and beyond. Its success has also led to several synergies with molecular... machine learningmolecular dynamicssimulationssystems https://www.pugetsystems.com/hpc-tag/molecular-dynamics/ Molecular Dynamics Archives | Puget Systems molecular dynamicspuget systemsarchives https://pure.dongguk.edu/en/publications/dynamic-characterization-of-cu-zr-binary-bulk-metallic-glasses-a-/ Dynamic characterization of Cu-Zr binary bulk metallic glasses: A molecular dynamics study -... molecular dynamicscharacterizationzrbinarybulk https://steinmetz.union.edu/index.php/abstract/parametrization-interactions-dna-complexes-molecular-dynamics-simulation Parametrization of Interactions in DNA Complexes for Molecular Dynamics Simulation | Steinmetz... molecular dynamicsparametrizationinteractionsdnacomplexes https://opus.uleth.ca/items/0638f2bb-3a45-47f6-a5d6-0f72bc5060b1/full Characterization and rational design of biomolecular sensors using molecular dynamics simulations Biosensors are analytical devices that use biological components to detect and report the presence of a target molecule. Although useful for a broad range of... design ofmolecular dynamicscharacterizationrationalsensors https://pure.ul.ie/en/publications/on-the-hydration-of-subnanometric-antifouling-organosilane-adlaye/ On the hydration of subnanometric antifouling organosilane adlayers: A molecular dynamics... on themolecular dynamicshydrationantifouling https://www.utwente.nl/en/et/tfe/research-chairs/msm/research/subjects/Molecular%20dynamics%20simulation%20of%20ink%20imbibition%20in%20porous%20media/ Molecular dynamics simulation of ink imbibition in porous media | Research subjects | Department TFE molecular dynamicsporous mediasimulationinkresearch https://repository.lib.ncsu.edu/items/3fbc88b5-6767-451d-a67d-16afb30894ce Modeling of Uranium Mononitride with Molecular Dynamics Simulations molecular dynamicsmodelinguraniumsimulations https://researchrepository.ucd.ie/entities/publication/2326d4a0-118c-4590-b71e-795d9054f63c Ab Initio Molecular Dynamics Studies of the Effect of Solvation by Room-Temperature Ionic Liquids... The accurate ab initio modeling of prototypical and well-representative photoactive interfaces for candidate dye-sensitized solar cells (DSCs) is a perennial... ab initiomolecular dynamicsthe effectby roomionic liquids https://collaborate.princeton.edu/en/publications/molecular-dynamics-simulation-of-thermal-hydraulic-and-mechanical/fingerprints/ Molecular dynamics simulation of thermal, hydraulic, and mechanical properties of bentonite clay at... molecular dynamicsmechanical propertiessimulationthermalhydraulic https://aws.amazon.com/cn/blogs/compute/building-a-tightly-coupled-molecular-dynamics-workflow-with-multi-node-parallel-jobs-in-aws-batch/ Building a tightly coupled molecular dynamics workflow with multi-node parallel jobs in AWS Batch |... Jan 15, 2021 - Contributed by Amr Ragab, HPC Application Consultant, AWS Professional Services and Aswin Damodar, Senior Software Development Engineer, AWS Batch At... building amolecular dynamicstightlycoupledworkflow https://sjku.muk.ac.ir/article-1-4291-en.html Molecular dynamics simulation study of the effect of hesperetin on pre-apoptotic factors of Bad Bak... Background and Aim: Many compounds derived from medicinal plants, such as antioxidants and polyphenols have significant roles in prevention and treatment of... molecular dynamicsthe effectsimulationstudyhesperetin https://researcher.manipal.edu/en/publications/deep-eutectic-solvents-interaction-with-asphaltenes-a-combined-ex/ Deep eutectic solvents interaction with asphaltenes: A combined experimental and molecular dynamics... molecular dynamicsdeepeutecticsolventsinteraction https://ueaeprints.uea.ac.uk/id/eprint/1243/ Molecular dynamics simulations of NAD(+)-induced domain closure in horse liver alcohol... molecular dynamicssimulationsnaddomainclosure https://ricerca.uniba.it/handle/11586/137318 A molecular dynamics study of a sub-nanomolar dual binding site heterodimeric AChE inhibitor. molecular dynamicsstudysubdualbinding https://eprints.lib.hokudai.ac.jp/repo/huscap/all/42048/ Liquid Argon : Molecular Dynamics Calculations for the Van Hove Self-correlation Function |... molecular dynamicsfor theliquidargoncalculations https://www.nist.gov/publications/molecular-dynamics-simulations-alkylsilane-stationary-phase-order-and-disorder-1 Molecular Dynamics Simulations of Alkylsilane Stationary Phase Order and Disorder. 1. Effects of... Feb 17, 2017 - Shape-selective polymeric alkylsilane stationary phases are routinely employed over the more common monomeric phases in reversed-phase liquid chromatography (RP molecular dynamicssimulationsstationaryphaseorder https://trace.tennessee.edu/entities/publication/38ce0f9f-cb63-4aab-b7d3-d95e143f3f39 The Dissolution of Cellulose in Ionic Liquids - A Molecular Dynamics Study the dissolutionionic liquidsmolecular dynamicscellulosestudy https://impact.ornl.gov/en/publications/impact-of-multicores-on-large-scale-molecular-dynamics-simulation/ Impact of multicores on large-scale molecular dynamics simulations - Oak Ridge National Laboratory large scalemolecular dynamicsoak ridgeimpactsimulations https://vasp.at/forum/viewtopic.php?t=5607 How to set POTIM in molecular dynamics simulations - VASP Forum how tomolecular dynamicssetsimulationsvasp https://www.cea.fr/drf/Lists/publications20072010/StructuredDisplayForm.aspx?ID=43867 Molecular dynamics simulations of cytochrome c unfolding in AOT reverse micelles: The first steps the first stepsmolecular dynamicssimulationscytochromeunfolding https://research.unipg.it/handle/11391/908353 A Molecular Dynamics study of Zirconium phosphate membranes molecular dynamicsstudyzirconiumphosphatemembranes https://research.ibm.com/publications/carbon-13-spin-lattice-relaxation-study-of-the-molecular-dynamics-of-10-methylnonadecane Carbon-13 spin-lattice relaxation study of the molecular dynamics of 10-methylnonadecane for... Carbon-13 spin-lattice relaxation study of the molecular dynamics of 10-methylnonadecane for Journal of Physical Chemistry by J.R. Lyerla Jr. et al. molecular dynamicscarbonspinlatticerelaxation https://www.sdmdlab-iitp.com/ Molecular Dynamics | Sdmd working on molecular dynamic simulation molecular dynamicssdmd https://ogst.ifpenergiesnouvelles.fr/fr/articles/ogst/full_html/2017/03/ogst160146/F6.html Molecular Dynamics Simulation for Surface and Transport Properties of Fluorinated Silica... molecular dynamicssimulationsurfacetransportproperties https://ejournal.uin-malang.ac.id/index.php/NEUTRINO/article/view/29233/0 CLASSICAL MOLECULAR DYNAMICS (MD) SIMULATION OF SALT AND SOLVENT SOLVATION EVENTS IN LITHIUM ION... CLASSICAL MOLECULAR DYNAMICS (MD) SIMULATION OF SALT AND SOLVENT SOLVATION EVENTS IN LITHIUM ION BATTERIES TO DETERMINE ENERGY FLUCTUATIONS molecular dynamicslithium ionclassicalmdsimulation https://meetings-archive.aps.org/mar/2011/l41/7/ The quantum nature of the hydrogen bond: insight from path-integral molecular dynamics -... Hydrogen (H) bonds are weak, generally intermolecular bonds, that hold together much of soft matter, the condensed phases of water, network liquids, and many fe hydrogen bondmolecular dynamicsquantumnatureinsight https://researchportalplus.anu.edu.au/en/publications/a-molecular-dynamics-simulation-of-a-polyamine-induced-conformati/ A molecular dynamics simulation of a polyamine-induced conformational change of dna. A possible... molecular dynamicssimulationchangednapossible https://discovery.fiu.edu/display/pub94606 Molecular Dynamics insight into the role of tertiary (foldon) interactions on unfolding in... molecular dynamicsrole ofinsighttertiaryinteractions https://pmc.ncbi.nlm.nih.gov/articles/PMC3196984/ Molecular dynamics and mutational analysis of a channelopathy mutation in the IIS6 helix of CaV1.2... A channelopathy mutation in segment IIS6 of CaV1.4 (I745T) has been shown to cause severe visual impairment by shifting the activation and inactivation curves... molecular dynamicsanalysismutationhelix https://elifesciences.org/articles/90061 MDverse, shedding light on the dark matter of molecular dynamics simulations | eLife Identifying, indexing, and annotating molecular dynamics simulations open data is essential to ensure their proper reuse. shedding lighton thedark mattermolecular dynamicsmdverse https://pure.ewha.ac.kr/en/publications/prediction-of-enthalpy-of-vaporization-for-particulate-matter-thr/ Prediction of enthalpy of vaporization for particulate matter through molecular dynamics using OPLS... particulate mattermolecular dynamicspredictionenthalpyusing https://www.iceht.forth.gr/en/publications/molecular-dynamics-study-of-an-atactic-polymethyl-methacrylate-carbon-nanotube-nanocomposite/ Molecular Dynamics Study of an Atactic Poly(methyl methacrylate)-Carbon Nanotube Nanocomposite -... molecular dynamicsmethyl methacrylatestudypolycarbon https://ir.amolf.nl/pub/3742 AMOLF Institutional Repository: Short-time correlations in liquids: molecular-dynamics simulation... institutional repositorymolecular dynamicsshorttimecorrelations https://researchexperts.utmb.edu/en/publications/coevolution-combined-with-molecular-dynamics-simulations-provides/ Coevolution combined with molecular dynamics simulations provides structural and mechanistic... molecular dynamicscoevolutioncombinedsimulationsprovides https://cris.fau.de/publications/298263086/?lang=de_DE MD-Bench: A Generic Proxy-App Toolbox for State-of-the-Art Molecular Dynamics Algorithms - FAU CRIS the artmolecular dynamicsmdbenchgeneric https://www.iris.unicz.it/handle/20.500.12317/397 An NMR and Molecular Dynamics investigation of the Avian Prion Hexarepeat conformational features... molecular dynamicsnmrinvestigationavianprion https://proceedings.spp-online.org/article/view/SPP-2022-2E-05 Molecular dynamics of phenylalanine-water system under strong gravity condition | Proceedings of... molecular dynamicswater systemphenylalaninestronggravity https://publications-cnrc.canada.ca/eng/view/object/?id=2f41d86b-6180-4dbf-bf48-b7bfb6bd8394 A molecular-dynamics study of structural and physical properties of nitromethane nanoparticles -... A molecular-dynamics study of structural and physical properties of nitromethane nanoparticles molecular dynamicsphysical propertiesstudystructuralnitromethane https://scriptiebank.be/scriptie/2017/molecular-dynamics-simulations-self-assembled-monolayers-context-area-selective Molecular dynamics simulations of self-assembled monolayers in the context of area-selective atomic... molecular dynamicsthe contextsimulationsselfassembled https://wwwww.easychair.org/publications/keyword/L6Vc Keyword: molecular dynamics simulations molecular dynamicskeywordsimulations https://publications.hse.ru/en/articles/847260738 GPU-based molecular dynamics of fluid flows: Reaching for turbulence molecular dynamicsgpubasedfluidflows https://sciencepublishinggroup.com/article/10.11648/j.ajpa.20160402.11 Interacting Polyelectrolyte Brushes Grafted in Two Bilayers: Molecular Dynamics Simulations,... Using molecular dynamics simulations, we study interacting polyelectrolyte brushes that are grafted to two parallel surfaces (quasi-Planar Membrane). The... molecular dynamicsinteractingbrushestwosimulations https://www.exxactcorp.com/Supported-Software/RoseTTAFold RoseTTAFold Protein Folding Molecular Dynamics SW | Exxact Corporation RosettaFold performs accurate prediction of protein structures and interactions using AI deep learning models and a three-track neural network. protein foldingmolecular dynamicsswexxactcorporation https://researchportal.ip-paris.fr/fr/publications/cosub2sub-isolated-line-shapes-by-classical-molecular-dynamics-si/ CO2 isolated line shapes by classical molecular dynamics simulations: Influence of the... molecular dynamicsisolatedlineshapesclassical https://en.wikipedia.org/wiki/Molecular_dynamics Molecular dynamics - Wikipedia molecular dynamicswikipedia https://www.mdpi.com/1422-0067/24/5/4632 Coarse-Grained Molecular Dynamics of pH-Sensitive Lipids pH-sensitive lipids represent a class of lipids that can be protonated and destabilized in acidic environments, as they become positively charged in response... molecular dynamicscoarsephsensitivelipids https://orbit.dtu.dk/en/publications/molecular-dynamics-simulations-of-phase-separation-in-the-presenc/ Molecular dynamics simulations of phase separation in the presence of surfactants - Welcome to DTU... molecular dynamicsphase separationwelcome tosimulationspresence https://www.cimpa.info/index.php/en/ecoles/canceled-mathematical-models-applied-molecular-dynamics-and-oncology CANCELED - Mathematical Models Applied to Molecular Dynamics and Oncology | CIMPA mathematical modelsmolecular dynamicscanceledappliedoncology https://publikationen.bibliothek.kit.edu/110059144 Molecular dynamics simulation of the LOV2 domain from adiantum... molecular dynamicssimulationdomainadiantum https://books.fupress.it/catalogue/modelling-of-spectroscopic-and-structural-properties-using-molecular-dynamics/2880 Modelling of spectroscopic and structural properties using molecular dynamics - Firenze University... The work described here was carried out at the European Lab. for Non-Linear Spectroscopy (LENS) to achieve a better understanding of molecular vibrations... molecular dynamicsmodellingstructuralpropertiesusing https://repository.tudelft.nl/record/uuid:d07a9056-6759-499a-9e32-de5ae765716b Molecular dynamics simulations of the mechanisms controlling the propagation of bcc/fcc... molecular dynamicssimulationsmechanismscontrollingpropagation https://www.extrica.com/article/23545 Synthesis of lithium slag-based ANA zeolite and molecular dynamics study of carbon dioxide... Oct 20, 2023 - In this paper, lithium slag was used as raw material to prepare zeolite framework with porous structure by alkali activation and hydrothermal synthesis. The... molecular dynamicscarbon dioxidesynthesislithiumslag https://www.mis.mpg.de/events/event/molecular-dynamics-investigation-of-detwinning-in-shape-memory-alloys Molecular Dynamics Investigation of Detwinning in Shape Memory Alloys in Oberseminar MATERIALS: MPI... molecular dynamicsshape memoryinvestigationalloysmaterials https://www.osti.gov/pages/biblio/1635955-molecular-dynamics-simulation-ballistic-effects-simplified-nuclear-waste-glasses Molecular dynamics simulation of ballistic effects in simplified nuclear waste glasses (Journal... The U.S. Department of Energy's Office of Scientific and Technical Information molecular dynamicsnuclear wastesimulationballisticeffects