grant
Understanding protein folding, evolution and function via molecular simulation
Organization NATIONAL INSTITUTE OF DIABETES AND DIGESTIVE AND KIDNEY DISEASESLocation UNITED STATES
NIHUS FederalResearch GrantFY2025AddressAffinityAgreementAmino AcidsAmyloid FibrilsAreaArginineBenchmarkingBest Practice AnalysisCell BodyCell-Extracellular MatrixCellsChargeCollaborationsCollagenCollagen FiberComplexCouplingCytoplasmic GranulesDataDependenceDevelopmentDiseaseDisorderDropsECMEvolutionExtracellular MatrixFRETFluorescence Resonance Energy TransferFrictionFörster Resonance Energy TransferGoalsGrainHydrogen OxideInvestigationL-ArginineLengthMacromolecular StructureMembraneMembrane Protein GeneMembrane ProteinsMembrane-Associated ProteinsMethodologyMethodsModelingMolecularMolecular ConfigurationMolecular ConformationMolecular Dynamics SimulationMolecular StereochemistryMolecular StructureNuclear ProteinsOrganellesOsmotic PressurePeptidesPh D studentPh D. studentPh. D. studentPh.D studentPh.D. studentPhD studentPhD. studentPhasePhysical condensationPropertyProtein DynamicsProteinsReactionRegulationRelaxationResidualResidual stateResolutionRoentgen RaysScanningSodium ChlorideSpinal ColumnSpineStructureSurface ProteinsSystemUniversitiesVariantVariationVertebral columnWaterWorkX-RadiationX-Ray RadiationX-rayXrayaberrant protein foldingabnormal protein foldingaminoacidbackbonebenchmarkchromophorecondensationconformationconformationalconformational stateconformationallyconformationsdata to traindataset to traindesigndesigningdevelopmentaldoctoral studentexperimentexperimental researchexperimental studyexperimentsgranuleimprovedinsoluble aggregateinterestmembermembrane structuremodel-based simulationmodels and simulationmolecular dynamicsnovelpathologic protein foldingprotein aggregateprotein aggregationprotein foldingprotein functionprotein misfoldingprotonationresolutionssaltsimulationsingle-molecule FRETsingle-molecule fluorescence resonance energy transfersmFRETtheoriestraining data
Description preview
The project has addressed the following areas in the past year:
1. Analyzing cooperativity in protein dynamics and folding. We have developed methods for analyzing all-atom folding simulations to detect cooperativity amongst the formation of native contacts. We are now applying this method to detect allostery in folded proteins and also identify…
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