Research section Research projects and references

Research: ENZYME-DYNAMICS Folding Project #15422

Project #15422 overview

Project Summary AI Beta

This project relates to studying how enzymes change shape to recognize and bind molecules like drugs. By using computer simulations, researchers can see these tiny movements and understand how they affect how enzymes work. This knowledge can help develop new drugs, improve existing enzymes, and better understand how proteins function.
Automated summary; simplified and may not be fully accurate.

Project team

Manager(s)
Adrija Dutta
Institution
UIUC

Work unit

Atoms
53,783
Core
0x24
Status
Public

No related projects listed.

Source material

Official Project Description

Protein function is closely linked to its dynamic structural behavior, particularly in regions involved in molecular recognition.

Using large-scale molecular dynamics simulations, we are studying intrinsic conformational variability across a diverse set of enzymes.

By analyzing binding pocket flexibility, structural rearrangements, and transient conformations, we aim to understand how active-site dynamics influence ligand binding.

These insights can support advances in drug discovery, enzyme engineering, and a deeper understanding of protein function.

Performance data

Hardware Performance for Project 15422

Compare community-sampled Folding@Home output for the GPUs and CPUs processing this project.

Data as of Thursday, 03 September 2026 18:29:11

GPU PPD Averages

Rank
Project
Model Name
Folding@Home Identifier
Make
Brand
GPU
Model
PPD
Average
Points WU
Average
WUs Day
Average
WU Time
Average
1 GeForce GTX 1070 Mobile
GP104BM [GeForce GTX 1070 Mobile] 6463
Nvidia GP104BM 851,483 72,196 11.79 2 hrs 2 mins