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Generalized Ensemble Sampling of Enzyme Reaction Free Energy Pathways.
Free energy landscape of a minimalist salt bridge model.
Rate Constants and Mechanisms of Protein-Ligand Binding.
Fast Method for Computing Chemical Potentials and Liquid-Liquid Phase Equilibria of Macromolecular Solutions.
Gating Motions and Stationary Gating Properties of Ionotropic Glutamate Receptors
Predictive Sampling of Rare Conformational Events in Aqueous Solution
Changes in single-molecule integrin dynamics linked to local cellular behavior.
Allosteric activation of SENP1 by SUMO1 β-grasp domain involves a dock-and-coalesce mechanism.
Structural modeling for the open state of an NMDA receptor.
Prediction of homoprotein and heteroprotein complexes by protein docking and template-based modeling
Protein Allostery and Conformational Dynamics.
Unidirectional allostery in the regulatory subunit RIα facilitates efficient deactivation of protein kinase A.