Wednesday, March 19, 2025, 1 to 3 pm 

Zoom Link: https://ualr-edu.zoom.us/j/82188408406

Overview

This workshop covers protein/macromolecular dynamic simulations and their role in drug discovery. MD simulations help analyze protein/nucleic acid dynamics, structural biology, and mutation effects. Structure-based drug discovery relies on high-quality protein structures, and GROMACS is a widely used simulation package known for its accuracy. However, its UNIX command-line interface and high-computing requirements limit accessibility. To address this, our group developed WebGRO, a web-based application that simplifies MD simulations, making them more user-friendly. Currently, WebGRO has over 6,600 users from 120 countries. Participants will engage hands-on experience in using the WebGRO application for macromolecular simulations. Key learning outcome include: 

• Understanding the role of MD simulation in protein structure biology and drug-discovery
• Setting up MD simulation
• Analyzing the MD simulation output
• Utilizing MD simulation results in furthering drug discovery

Workshop Host

Dr. Balasubramaniam earned his PhD from the UALR/UAMS joint bioinformatics program and joined UAMS as an Assistant Professor and Inglewood Scholar in 2018. His research focuses on neurodegenerative diseases, computational modeling, molecular dynamics simulations, protein dynamics, drug discovery, and glioblastoma. He is a Co-Principal Investigator on an NIH/NIA R01 grant studying Alzheimer’s disease mechanisms and drug interventions.

Philip H. Williams, Bioinformatics Technical Director at the MidSouth Bioinformatics Center, UA Little Rock, oversees the core facility for the UA Little Rock/UAMS bioinformatics program. He earned his PhD from the joint program and completed postdoctoral training at Australian National University.

In 2021, Dr. Balasubramaniam and Dr. Philip Hudson Williams developed WebGRO, a bioinformatics web application (https://simlab.uams.edu/), now cited in over 220 publications for its molecular dynamic simulation services.

Prerequisites
Basic knowledge in protein structure, mutations, and protein 3D visualization techniques 

Equipment Needed
Participants are required to have a computer with internet access and web-browser.

Contact:

Bioinformatics Core
Co-Director
(501) 683-7056 | Email