grant
Development Of Advanced Computer Hardware And Software
Organization NATIONAL HEART, LUNG, AND BLOOD INSTITUTELocation UNITED STATES
NIHUS FederalResearch GrantFY2025AccelerationAddressAdvanced DevelopmentAlgorithmsArchitectureAreaBenchmarkingBenzeneBenzolBenzoleBest Practice AnalysisChemicalsCodeCoding SystemCollaborationsComplex AnalysisComputational toolkitComputer HardwareComputer softwareComputersComputing MethodologiesConsumptionCoupledCyclohexatrieneDataDevelopmentDiffusionElectronicsElectronsEngineering / ArchitectureEnsureEnvironmentEvaluationExclusionFoundationsFree EnergyGenerationsGraphH-bondHigh Performance ComputingHybridsHydrationHydration statusHydrogen BondingHydrogen OxideInvestigatorsLeadLearningLibrariesLinear AlgebraMachine LearningMapsMechanicsMethodsModelingModernizationMolecularMolecular ConfigurationMolecular ConformationMolecular Dynamics SimulationMolecular StereochemistryNASANational Aeronautics and Space AdministrationNatureNegative Beta ParticleNegatronsNetwork-basedPathway interactionsPatternPb elementPerformancePeriodicalsPersonal ComputersProtocolProtocols documentationPythonsQuantum MechanicsRadialRadiusReportingResearchResearch PersonnelResearch ResourcesResearchersResourcesSamplingSchemeSeriesSiteSoftwareSolventsSpeedStructureSumSystemTechniquesTechnologyThermodynamicThermodynamicsTimeUnited States National Aeronautics and Space AdministrationUpdateUracilWaterWorkbenchmarkcomputational gridcomputational methodologycomputational methodscomputational toolboxcomputational toolscomputational toolsetcomputer based methodcomputer gridcomputer methodscomputer system hardwarecomputerized toolscomputing hardwarecomputing methodconformationconformationalconformational stateconformationallyconformationscostcost effectivedensitydesigndesigningdevelop softwaredeveloping computer softwaredevelopmentaldiffuseddiffusesdiffusingdiffusionselectronicelectronic deviceexperimentexperimental researchexperimental studyexperimentsgrid computingheavy metal Pbheavy metal leadhigh-end computingiPSiPSCiPSCsimprovedindexinginduced pluripotent cellinduced pluripotent stem cellinducible pluripotent cellinducible pluripotent stem celllarge data setslarge datasetsmachine based learningmechanicmechanicalmodel-based simulationmodels and simulationmolecular dynamicsmolecular mechanicsneural networknew approachesnovelnovel approachesnovel strategiesnovel strategyparallel computationparallel computerparallel computingparallelizationpathwayperiodicperiodicalpreservationprogramsprotein structureprotein structuresproteins structureprotonationscientific computingsimulationsoftware developmentsolutetask analysistheoriestooluser-friendly
Description preview
Several projects have been pursued in the reporting period:
Development of new simulation methods for CHARMM and AMBER
Molecular simulation and modeling software packages are the primary vehicles for computational research and experiment. Implementation of new methods and options is the key to facilitate cutting edge researches. In recent…
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