The Laboratory of Computational Biology

Richard Pastor and Bernard Brooks


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

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