GaMD Workshop 2024

Gaussian accelerated Molecular Dynamics (GaMD) Workshop on Oct 28, 2024 at UNC-Chapel Hill

We are pleased to announce the Gaussian accelerated Molecular Dynamics (GaMD) workshop that will be held on Monday Oct 28, 2024 at University of North Carolina (UNC), Chapel Hill. The workshop is supported by the Department of Pharmacology, Computational Medicine Program and Research Computing at UNC. It is designed for all students and researchers in Computational Chemistry, Biophysics and Biomedicine in the areas of Molecular Dynamics, Enhanced Sampling and Drug Design. The covered topics will include the latest developments and advanced application studies of the GaMD methodology.

Workshop Agenda and Booklet

The workshop will consist of a number of invited talks in the morning and “hands-on” tutorial sessions of different GaMD algorithms in the afternoon. Invited speakers include:

Prof. Surl-Hee (Shirley) Ahn,  University of California, Davis

Prof. Pengfei Li, Loyola University Chicago

Prof. Steffen Lindert, Ohio State University

Prof. James Prestegard, University of Georgia

Prof. Ramon Alain Miranda Quintana, University of Florida

“Hands-on” tutorial sessions will be given about step-by-step guided usage of the GaMD, Ligand GaMD 3 (LiGaMD3), and Protein-Protein Interaction – GaMD (PPI-GaMD).

You can download a copy of the GaMD Workshop Booklet with the meeting agenda:

Workshop Tutorials

The GaMD workshop will provide “hands-on” tutorial sessions different GaMD algorithms, including the GaMD, Ligand GaMD 3 (LiGaMD3) and Protein-Protein Interaction GaMD (PPI-GaMD). You can download the tutorial with the required simulation and analysis files in compressed tar.bz2 files at:

GaMD tutorial: GaMD-Tutorial-2024.pdf and GaMD.tar.bz2  (24.5MB)

LiGaMD3 tutorial:  LiGaMD3-Tutorial-2024.pdf and LiGaMD3.tar.bz2 (33.7MB)

PPI-GaMD tutorial: PPI-GaMD-2024.pdf and PPI-GaMD.tar.bz2 (16MB)

PyReweighting: PyReweighting24.tar.bz2 (12KB)

FAQ

Frequently Asked Questions about attending the GaMD workshop.