grant
Molecular Dynamics Simulations Of Biological Macromolecules
Organization NATIONAL HEART, LUNG, AND BLOOD INSTITUTELocation UNITED STATES
NIHUS FederalResearch GrantFY2025AccelerationAddressAgreementAlanineAmino AcidsAminoacetic AcidAmyloid FibrilsApoplexyAreaAsialogangliosidesAssayBasic ResearchBasic ScienceBehaviorBenchmarkingBest Practice AnalysisBeta SheetBindingBioassayBiologicalBiological AssayBiophysicsBrain Vascular AccidentC-terminalCancer TreatmentCationsCell BodyCell Communication and SignalingCell Growth in NumberCell Membrane Lipid RaftsCell Membrane LipidsCell MultiplicationCell ProliferationCell SignalingCell divisionCellsCellular MatrixCellular ProliferationCerebral StrokeCerebrovascular ApoplexyCerebrovascular StrokeChargeChemistryComplexComputational BiologyCryo-electron MicroscopyCryoelectron MicroscopyCyclic PeptidesCytoskeletal SystemCytoskeletonDataDependenceDevelopmentDockingDrugsE3 LigaseE3 Ubiquitin LigaseElectron CryomicroscopyElectron MicroscopyElectrostaticsEnvironmentEventExternal DomainExtracellular DomainFamilyFree EnergyFrequenciesGTPGangliosidesGasesGene Expression Microarray AnalysisGene Expression MonitoringGene Expression Pattern AnalysisGene Expression ProfilingGeneralized GrowthGluesGlycineGlycine ReceptorsGlycosphingolipidsGrowthGuanosine TriphosphateHeadHumanHydrolysisHydrophobicityImage AnalysesImage AnalysisIn VitroInflammationIntracellular Communication and SignalingInvestigationIon ChannelIon Channel GatingIon Channel GatingsIonic ChannelsIonsL-ProlineLaboratoriesLateralLibrariesLigand BindingLigandsLipidsMachine LearningMalignant Neoplasm TherapyMalignant Neoplasm TreatmentManualsMeasuresMechanicsMedicationMembraneMembrane ChannelsMembrane LipidsMembrane MicrodomainsMethodsMicro-tubuleMicrotubule StabilizationMicrotubulesModelingModern ManMolecularMolecular ConfigurationMolecular ConformationMolecular Dynamics SimulationMolecular InteractionMolecular Modeling Nucleic Acid BiochemistryMolecular Modeling Protein/Amino Acid BiochemistryMolecular ModelsMolecular StereochemistryMonomeric G-ProteinsMonomeric GTP-Binding ProteinsMotionMovementMuscarinic Acetylcholine ReceptorMuscarinic ReceptorsNHLBINational Heart, Lung, and Blood InstituteNerveNeural TransmissionNicotine DependenceNicotinic Acetylcholine ReceptorsNicotinic ReceptorsOncogenicPathway interactionsPeptidesPermeabilityPharmaceutical PreparationsPhasePhysiologicPhysiologicalPlayPolymersPotential EnergyProbabilityProcessProlinePropertyProtein DynamicsProteinsProtocolProtocols documentationQuantum MechanicsR-Series Research ProjectsR01 MechanismR01 ProgramReactionReceptor ProteinReportingResearchResearch GrantsResearch Project GrantsResearch ProjectsRoleRotationRunningSamplingScanningSchemeScienceScientistShapesSialoglycosphingolipidsSignal TransductionSignal Transduction SystemsSignalingSmall G-ProteinsSmall GTPasesSolventsSphingoglycolipidsSphingolipid MicrodomainsSphingolipid-Cholesterol RaftsStatistical Data AnalysesStatistical Data AnalysisStatistical Data InterpretationStrokeStructureSurfaceSynaptic TransmissionSystemTM DomainTailTechniquesTestingThermodynamicThermodynamicsTimeTissue GrowthTranscript Expression AnalysesTranscript Expression AnalysisTransmembrane DomainTransmembrane RegionTubulinUbiquitin Protein LigaseUbiquitin-Protein Ligase ComplexesUbiquitin-Protein Ligase E3Vertebrate AnimalsVertebratesWorkZinc Finger DomainZinc Finger MotifsZinc Fingersalpha-bungarotoxin binding sitesalpha-bungarotoxin receptoralpha1 GlyRalpha7 nicotinic acetylcholine receptoralpha7nAChRaminoacidanalyze gene expressionanti-cancer therapyaqueousbenchmarkbeta pleated sheetbiologicbiological signal transductionbiological systemsbiophysical characteristicsbiophysical characterizationbiophysical foundationbiophysical measurementbiophysical parametersbiophysical principlesbiophysical propertiesbiophysical sciencesbody movementbrain attackcancer therapycancer-directed therapycerebral vascular accidentcerebrovascular accidentchemical librarycomputational pipelinescomputational studiescomputer biologycomputer studiesconformationconformationalconformational stateconformationallyconformationscostcryo-EMcryoEMcryogenic electron microscopydesensitizationdesigndesigningdevelopmentaldrug/agentelectric fieldevaluation/testingexperimentexperimental researchexperimental studyexperimentsfluiditygene expression analysisgene expression assayglycine receptor alpha1image evaluationimage interpretationimprovedin silicoinsightinterestintracellular skeletonlearning activitylearning methodlearning strategieslearning strategylipid raftmachine based learningmacromoleculemechanicmechanicalmembermembrane structuremolecular dynamicsmolecular mechanicsmolecular modelingmonomermutantnew drug targetnew druggable targetnew pharmacotherapy targetnew therapeutic targetnew therapy targetnicotine addictionnicotine dependentnovelnovel drug targetnovel druggable targetnovel pharmacotherapy targetnovel therapeutic targetnovel therapy targetontogenypatch clamppathwaypolymerpolymericprogramsprotein foldingrational designreceptorscreeningscreeningssimulationsmall moleculesmall molecule librariessocial rolestatistical analysisstereochemistrystrokedstrokessynthetic datatooltraffickingtranscriptional profilingubiquitin-protein ligasevertebrataα7 nicotinic acetylcholine receptorα7nAChRβ-Sheetβ-pleated sheet
Description preview
Several projects have been pursued in the reporting period:
Self-Guided Molecular Simulation to Enhance Concerted Motion
Self-guided (SG) molecular simulation methods, namely self-guided molecular dynamics (SGMD) and self-guided Langevin dynamics (SGLD), enhance conformational search by promoting low-frequency motion. A simple local time…
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