22
Mar
2026
Rethinking sampling in protein ensembles: Deep-learned latent manifolds and Bayesian reweighting for cryo-EM-guided protein ensembles
American Chemical Society Spring 2026 National Meeting
Atlanta, GA, USA
22
Mar
2026
seekrflow: Accelerating and automating high-throughput drug discovery with multiscale simulations and AI-driven force fields
American Chemical Society Spring 2026 National Meeting
Atlanta, GA, USA
16
Mar
2026
Beyond the snapshot: From protein dynamics to drug discovery across scales
Department of Chemistry, University of Georgia
Athens, GA, USA
2
Mar
2026
Beyond the snapshot: From protein dynamics to drug discovery across scales
Giersch International Conference & SCALE Kick-Off, Frankfurt Institute for Advanced Studies
Frankfurt am Main, Germany
26
Feb
2026
Beyond the snapshot: From protein dynamics to drug discovery across scales
Department of Biological Sciences, Purdue University
West Lafayette, IN, USA
12
Feb
2026
Beyond the snapshot: Multiscale methods for proteins in motion
School of Pharmacy, University of California San Francisco
San Francisco, CA, USA
6
Feb
2026
Beyond the snapshot: Multiscale methods for proteins in motion
School of Physics and Astronomy, Rochester Institute of Technology
Rochester, NY, USA
13
Jan
2026
Statistical architectures for integrating experiments and simulations across biomolecular scales
Department of Chemistry and Biochemistry, Ohio State University
Columbus, OH, USA
10
Nov
2025
Geometry, Probability, and Kinetics: Data-guided strategies for interpreting biomolecular mechanisms
Center for Molecular Biophysics, Oak Ridge National Laboratory
Oak Ridge, TN, USA
7
May
2025
Automated multiscale milestoning simulation pipeline integrating machine-learned force fields for accelerated drug-target kinetic predictions
Workshop on Free Energy Methods in Drug Design, Merck Research Laboratories
Boston, MA, USA
12
Apr
2025
Automated multiscale milestoning simulation pipeline integrating machine-learned force fields for accelerated drug-target kinetic predictions
ASBMB 2025 Emerging Investigator Seminar
Chicago, IL, USA
18
Feb
2025
Creating 3D movies from 2D cryo-EM snapshots: Bridging deep learning-based cryo-EM image analysis with simulations for protein conformational dynamics
Biophysical Society 69th Annual Meeting
Los Angeles, CA, USA
30
Jan
2025
Next-generation multiscale computational frameworks integrating quantum mechanics, molecular simulations, Brownian dynamics, and cryo-EM for AI-driven drug discovery
Department of Pharmaceutical Sciences, University of Michigan
Ann Arbor, MI, USA
18
Mar
2024
Advancements and challenges in multiscale milestoning methods for efficient and accurate prediction of biomolecular kinetics
American Chemical Society Spring 2024 National Meeting
New Orleans, LA, USA
16
Aug
2023
Overcoming limitations in receptor-ligand (un)binding kinetic predictions by integrating quantum mechanics, molecular dynamics, and Brownian dynamics
American Chemical Society Fall 2023 National Meeting
San Francisco, CA, USA
13
Aug
2023
Enhancing sampling efficiency in molecular simulations: Hybrid methods combining Gaussian-accelerated MD, weighted ensemble simulations, and deep learning
American Chemical Society Fall 2023 National Meeting
San Francisco, CA, USA
22
Aug
2022
Multiscale milestoning simulations with Voronoi tessellations to decipher selectivity and ranking among JAK-STAT inhibitors with extended residence time
American Chemical Society Fall 2022 National Meeting
Chicago, IL, USA
27
Apr
2022
Deep learning of kinetic models with the Weighted Ensemble Simulation Toolkit for enhanced sampling
WESTPA Developer's Meeting, University of Pittsburgh
Pittsburgh, PA, USA
8
Dec
2021
Gaussian-accelerated molecular dynamics with the weighted ensemble method to improve thermodynamic and kinetic sampling
WESTPA Developer's Meeting, University of Pittsburgh
Pittsburgh, PA, USA
10
Nov
2021
Enhanced sampling approaches to gain insights into receptor-ligand binding and unbinding kinetics
Student Research Seminar, UC San Diego
La Jolla, CA, USA
25
Aug
2021
Multiscale milestoning simulation approach for efficient protein-ligand (un)binding kinetics: Adding a quantum mechanical approach to reparameterize the bound state
American Chemical Society Fall 2021 National Meeting
Atlanta, GA, USA