grant
Development Of Theoretical Methods For Studying Biological Macromolecules
Organization NATIONAL HEART, LUNG, AND BLOOD INSTITUTELocation UNITED STATES
NIHUS FederalResearch GrantFY20253-D3-Dimensional3DAccelerationAction PotentialsActive SitesAddressAlgorithmsAmberAmino AcidsArchitectureBasic ResearchBasic ScienceBehaviorBindingBinding ProteinsBiochemical PathwayBiochemical ReactionBiologic ModelsBiologicalBiological AgentBiological FunctionBiological ModelsBiological ProcessBiological ProductsBiophysicsCatalysisCatechol MethyltransferaseCatechol O-MethyltransferaseCategoriesCell BodyCellsChargeChemicalsCommunicationCommunitiesComputational BiologyComputational TechniqueComputer AssistedComputer softwareComputersComputing MethodologiesConsumptionCoupledCouplingDataData BasesData SetDatabasesDerivationDerivation procedureDetectionDevelopmentDifferential Algebraic EquationDifferential EquationDrug DesignDrugsERalphaERαESR1ESR1 geneElasticityElectron MicroscopyElectrostaticsEngineering / ArchitectureEnvironmentEnzymatic ReactionEnzyme GeneEnzymesEstradiol Receptor alphaEstradiol Receptor αEstrogen Receptor 1Estrogen Receptor alphaEstrogen Receptor αExhibitsFoundationsFourier TransformFree EnergyFreedomFrequenciesFutureGene Expression Microarray AnalysisGene Expression MonitoringGene Expression Pattern AnalysisGene Expression ProfilingGoalsGrainGraphH elementH-bondHodgkin-HuxleyHodgkin-Huxley modelHydrogenHydrogen BondingHydrogen OxideHydrophobicityImageImage AnalysesImage AnalysisIon ChannelIonic ChannelsLaboratoriesLibertyLigand Binding ProteinLigand Binding Protein GeneLinkLiteratureMachine LearningMapsMeasurementMedicationMembrane ChannelsMembrane Protein GeneMembrane ProteinsMembrane-Associated ProteinsMetabolic NetworksMethodologyMethodsModel SystemModelingModernizationModificationMolecularMolecular Dynamics SimulationMolecular InteractionMolecular Modeling Nucleic Acid BiochemistryMolecular Modeling Protein/Amino Acid BiochemistryMolecular ModelsNHLBINR3A1NamesNational Heart, Lung, and Blood InstituteNatureNucleic AcidsNucleotidesPerformancePeriodicalsPharmaceutical PreparationsPhasePhosphodiesterasesPlayProcessPropertyProtein BindingProteinsProtocolProtocols documentationQuantum MechanicsR-Series Research ProjectsR01 MechanismR01 ProgramRadialRadiusReactionReportingResearchResearch GrantsResearch Project GrantsResearch ProjectsResearch ResourcesResourcesRoleRunningSchemeScienceScientistSigmoidSigmoid colonSiteSodium ChannelSodium Ion ChannelsSoftwareSolventsSpeedStructureSurface ProteinsSystemSystems DevelopmentTechniquesTemperatureTestingTherapeutic InterventionThrombaseThrombinTimeTrainingTranscript Expression AnalysesTranscript Expression AnalysisUpdateValidationVariantVariationVisitWaterWorkaminoacidanalyze gene expressionbiologicbiological systemsbiologicsbiopharmaceuticalbiophysical foundationbiophysical principlesbiophysical sciencesbiotherapeutic agentbound proteinchemical reactioncomputational methodologycomputational methodscomputational resourcescomputer aidedcomputer based methodcomputer based predictioncomputer biologycomputer methodscomputing methodcomputing resourcesconductance-based modelcostcovalent bondcurating datadata basedata curationdatabase expansiondesigndesigningdevelop softwaredeveloping computer softwaredevelopmentaldrug developmentdrug discoverydrug-like chemicaldrug-like compounddrug-like moleculedrug/agentevaluation/testingexperimentexperimental researchexperimental studyexperimentsfibrinogenasefunctional groupgene expression analysisgene expression assaygene functiongraph attention networkgraph convolutional networkgraph neural networkhuman diseasehydrophilicityiPSiPSCiPSCsimage evaluationimage interpretationimagingimprovedinduced pluripotent cellinduced pluripotent stem cellinducible pluripotent cellinducible pluripotent stem cellinsightinterestintervention therapymachine based learningmacromoleculemodel-based simulationmodels and simulationmolecular dynamicsmolecular mechanicsmolecular modelingmulti-scale computational modelingmulti-scale mathematical modelingmulti-scale modelingmultiscale computational modelingmultiscale mathematical modelingmultiscale modelingmutantnamenamednamingneural networknew approachesnew drug treatmentsnew drugsnew pharmacological therapeuticnew therapeuticsnew therapynext generation therapeuticsnovelnovel approachesnovel drug treatmentsnovel drugsnovel pharmaco-therapeuticnovel pharmacological therapeuticnovel strategiesnovel strategynovel therapeuticsnovel therapyperiodicperiodicalphosphoric diester hydrolasepredictive modelingpreservationpreventpreventingprogramsprotein data bankprotein databankrandom forestresponsesimulationsmall moleculesocial rolesoftware developmentsolutetherapeutic lead compoundtherapy design/developmentthree dimensionaltooltranscriptional profilingtransfer learningusabilityvalidationsweb server
Description preview
Several projects have been pursued in the reporting period:
Gaussian electrostatic IPS potential for molecular simulation
Electrostatic interaction has been described with Coulomb potential of point charges in molecular simulation and many force fields are developed based on this. However, this point charge approximation has no physical basis…
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