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Molecular Dynamics

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Molecular Dynamics

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Research Frontiers in All-Atom Protein Folding Dynamics

Simulation of complete protein folding pathways using explicit solvent all-atom force fields to elucidate folding mechanisms and intermediate states.

Cryptic Pocket Formation During Protein Folding Transitions
Entropic Funnels and Kinetic Traps in Nascent Polypeptides
Transient Hydrophobic Collapse in Intrinsically Disordered Regions
Disulfide Bond Isomerization During Folding Pathways
Water Bridging Networks in Protein Domain Assembly
Chaperone-Mediated Unfolding of Kinetically Trapped Intermediates
Oligomeric Nucleation Sites in Amyloidogenic Fold Transitions
Conformational Selection Versus Induced Fit at Millisecond Resolution
Proline Cis-Trans Isomerism as Folding Rate Determinant
Membrane-Induced Refolding of Misfolded Protein Ensembles

All Molecular Dynamics PhD categories