Welcome to the MGHPCC Virtual Booth

Northeastern University

Simulating Large Biomolecular Assemblies

Paul Whitford’s Group uses Northeastern’s Discovery cluster at the MGHPCC to conduct molecular dynamics simulations that elucidate the interactions driving large-scale biological processes. Current research interests include the dynamics of the SARS-CoV-2 spike protein, the ribosome, and the nuclear pore complex.

The Whitford Group is a theoretical biological physics research group focused on the energetic properties of biomolecular dynamics using theoretical modeling and high-performance computing (HPC). His work explores biomolecular transitions, energy transfer, protein and RNA folding, and large-scale conformational changes in molecular machines. Their current projects study the dynamics of large molecular assemblies like ribosomes, viral capsids, and the SARS-CoV-2 Spike protein.

The Group develops and applies various models to uncover the physical principles behind biomolecular dynamics and uses molecular simulations to interpret experimental data from techniques such as biochemical assays, small-angle X-ray scattering, and cryogenic electron microscopy. Their interdisciplinary approach involves collaboration with chemists, biologists, engineers, computational scientists, and medical researchers to bridge basic science and medical applications and frequently involves collaboration with experimentalists to compare theoretical models with cellular dynamics

Paul Whitford
Professor of Physics, Northeastern University College of Science

Principal Members

Yale

Featured Projects

SC25 Project
A Safer Way to See Inside Cells
Adaptive Deep Learning Systems Towards Edge Intelligence
SC25 Project
AI for Cancer Diagnosis
SC25 Project
AI Pareidolia
SC25 Project
AI That Speaks Human About Health
SC25 Project
Better Pathogen Targeting
Research Computing Center
BU Research Computing Services
SC25 Project
Building for Floods
Campus Research Computing Consortium
Computation + Machine Intelligence | Wu Tsai Institute
Computational Modeling of Biological Systems
SC25 Project
Computing Hidden Health Threats from Heat
Deciphering Alzheimer's Disease
Developing Advanced Materials for a Sustainable Energy Future
Energy Science Network
MGHPCC Project
Expanding Computing Education Pathways (ECEP) Alliance
FABRIC Testbed
SC25 Project
FlowER: AI for Predicting Chemical Reactions
SC25 Project
Grid Responsive Data Centers
Research Computing Center
Harvard FASRC
IceCube: Hunting Neutrinos
IEEE High Performance Extreme Computing Conference
Impact of Marine Heatwaves on Coral Diversity
Internet2
Research Computing Center
Lincoln Laboratory Supercomputing Center (LLSC)
Massachusetts AI Hub
SC25 Project MGHPCC Project
MGHPCC AI Computing Resource (AICR)
MGHPCC Supercloud
SC25 Project
Microplastic-Free by Design
Research Computing Center
MIT Office of Research Computing and Data
SC25 Project
Multifunctional 3D-Printed Materials
SC25 Project
Naval and Ocean Renewable Energy Hydrodynamics
Research Computing Center
NEU Research Computing
Northeast Research and Education Network
MGHPCC Project
Northeast Storage Exchange
Northern Crossroads
Open Cloud Testbed
SC25 Project MGHPCC Project
OSN - Open Storage Network
Revolutionizing Materials Design with Computational Modeling
SC25 Project
Sailing the Symbiosis Seascape
SC25 Project
Shining a Light on Dark Matter
Simulating Large Biomolecular Assemblies
Software for Unreliable Quantum Computers
SC25 Project
Staving off the Banana Apocalypse
SC25 Project
Supporting Data-intensive Social Science
The Kempner Institute - Unlocking Intelligence
The US ATLAS Northeast Tier 2 Center
SC25 Project
Tracking Environmental Health Risks
Research Computing Center
UMass - URI Unity Cluster
Research Computing Center
UMass Amherst Research Computing and Data
Unity HPC and AI Platform
Research Computing Center
URI Institute for AI & Computational Research
SC25 Project
Wrangle Range Modeling
Yale Budget Lab
Research Computing Center
Yale Center for Research Computing
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