Recording

Recording of GaMD Workshop 2024

Recording of the Gaussian accelerated Molecular Dynamics (GaMD) workshop at University of North Carolina (UNC), Chapel Hill (hybrid) on Monday Oct 28, 2024. The workshop was designed for all students and researchers in Computational Chemistry, Biophysics and Biomedicine in the areas of Molecular Dynamics, Enhanced Sampling and Drug Design. The topics included the latest developments and advanced application studies of the GaMD methodology. The workshop consisted of invited talks in the morning and “hands-on” tutorial sessions of different GaMD algorithms in the afternoon. We greatly appreciate the support from the Department of Pharmacology, Computational Medicine Program and Research Computing at UNC. 

00:00:00 “Welcome Remark” by Henrik Dohlman, PhD, UNC-Chapel Hill

00:01:05 “Introduction and Overview of GaMD” by Yinglong Miao, PhD, UNC-Chapel Hill

00:24:15 “Investigation of Mechanism of Calcium Sensitivity Modulation of Cardiac Troponin C by Small Molecules” by Steffen Lindert, PhD. Ohio State University

00:55:50 “MDANCE: flexible and versatile n-ary clustering package” by Ramon Alain Miranda Quintana, PhD, University of Florida

01:21:50 “Conformational Distributions of Glycans on Glycoproteins: NMR and GaMD” by James Prestegard, PhD, University of Georgia

01:57:30 “Bridging timescales in protein simulations using Parallelized Gaussian Accelerated Molecular Dynamics (ParGaMD)” by Surl-Hee (Shirley) Ahn, PhD, University of California, Davis

02:29:07 “Running Gaussian Accelerated Molecular Dynamics for Customized Regions in OpenMM” by Pengfei Li, PhD, Loyola University Chicago

03:02:00 “Hands-on tutorial: GaMD”  by Victor Adediwura, UNC-Chapel Hill

04:13:15 “Hands-on tutorial: Ligand GaMD (LiGaMD)” by Jinan Wang, PhD, UNC-Chapel Hill

05:08:28 “Hands-on tutorial: Protein-Protein Interaction GaMD (PPI-GaMD)” by Keya Joshi, UNC-Chapel Hill