Advancements and challenges in multiscale milestoning methods for efficient and accurate prediction of biomolecular kinetics
Talk, American Chemical Society Spring 2024, New Orleans, Louisiana
Invited Talks in Conferences and Meetings
Overcoming limitations in receptor-ligand (un)binding kinetic predictions: A QM-enhanced multiscale milestoning simulation framework integrating quantum mechanics, molecular dynamics, and Brownian dynamics
Talk, American Chemical Society Fall 2023, San Francisco, CA
Enhancing sampling efficiency in molecular dynamics simulations of complex biomolecules: Hybrid methods combining Gaussian-accelerated MD, weighted ensemble simulations, and deep learning of kinetic models
Talk, American Chemical Society Fall 2023, San Francisco, CA
Multiscale milestoning simulations with Voronoi tessellations approach to decipher selectivity and ranking among JAK-STAT pathway inhibitors with extended residence time
Talk, American Chemical Society Fall 2022, Chicago, IL
Deep learning of kinetic models with the Weighted Ensemble Simulation Toolkit for enhanced sampling
Talk, WESTPA Developer's Meeting, Department of Chemistry, University of Pittsburgh, Pittsburgh, PA
Gaussian-accelerated molecular dynamics with the weighted ensemble method: A hybrid method improves thermodynamic and kinetic sampling
Talk, WESTPA Developer's Meeting, Department of Chemistry, University of Pittsburgh, Pittsburgh, PA
Enhanced sampling approaches to gain insights into receptor-ligand binding and unbinding kinetics
Talk, Student Research Seminar, Department of Chemistry and Biochemistry, UC San Diego, San Diego, CA
Multiscale milestoning simulation approach for efficient protein-ligand binding and unbinding kinetics: Adding a quantum mechanical approach to reparameterize the bound state
Talk, American Chemical Society Fall 2021, Atlanta, GA