The Laboratory of Computational Biology

Richard Pastor and Bernard Brooks

2021-2022


Feb. 10, 2022
"Coarse-Grained Models for Intrinsically Disordered Proteins and Liquid-Liquid Phase Separation"
Dr. Thomas Dannenhoffer-Lafage
Robert Best's group, NIDDK, NIH





Feb. 17, 2022
"Structure and Regulation of Membrane Transporters"
Dr. Cristina Fenollar Ferrer
NIDCD, NIH





Mar. 3, 2022
"Recent Advances in Machine-Learning and Coarse-Grained Force-Fields"
Dr. Aleksander Durumeric
Frank Noé's group, Freie Universität Berlin





Mar. 10, 2022
"Current GAFF and GAFF-Based Scoring Function Development"
Dr. Junmei Wang
School of Pharmacy, University of Pittsburgh





Mar. 17, 2022
"The Thermodynamics of Polymorphism"
Dr. Frank Pickard
Pfizer, Cambridge, Massachusetts, United States





Mar. 24, 2022
"Investigating Biomolecular Rare Events with Artificial Intelligence Augmented Molecular Dynamics"
Yihang Wang
Tiwary Research Group, University of Maryland, College Park





Mar. 29, 2022
"ProBiS-Fold-CHARMMing: Binding site detection for structural Human Proteome in Drug Discovery"
Prof. Dušanka Janežič
University of Primorska, Faculty of Mathematics, Natural Sciences and Information Technologies, Koper, Slovenia




Mar. 31, 2022
"JAX MD: A Framework for Differentiable Atomistic Physics"
Dr. Samuel Schoenholz
Google, Mountain View, California, United States





Apr. 7, 2022
"Modeling the Mesoscale Dynamics of Membrane and Peripheral Proteins"
Dr. Mohsen Sadeghi
Frank Noé's group, Freie Universität Berlin





Apr. 14, 2022
"Machine Learning for Free Energy Calculations and Force Field Optimization, with Applications to Chromatin Folding"
Prof. Bin Zhang
Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts





Apr. 21, 2022
"Synergizing Enhanced Sampling and Machine Learning Strategies for Rapid Exploration and Generation of Complexree-energy Landscapes"
Prof. Mark E. Tuckerman
Department of Chemistry, New York University, New York





May 5, 2022
"Permeability from Path Sampling"
Prof. An Ghysels
IBiTech-Biommeda, Faculty of Engineering and Architecture, Ghent University, Belgium





May 19, 2022
"Deep Learning Approaches to Molecular Sampling"
Dr. Andreas Krämer
Frank Noé's group, Freie Universität Berlin





Jun. 16, 2022
"Prediction of Protein Side Chain pKa with Representation Learning"
Dr. Hatice Gökcan
Department of Chemistry, Mellon College of Science, Carnegie Mellon University, Pittsburgh, Pennsylvania