PROJECT #16926 RESEARCH FOR ALANINE
FOLDING PERFORMANCE PROFILE
PROJECT SUMMARY
Project 16926 simulates a very small model system: alanine tetrapeptide.
Alanine is one of twenty amino acids that make up all proteins.
Although polyalanine is predominantly in the alpha-helical conformation in solution, there are many competing conformations that the peptide chain must search before folding. This project aims to statistically sample folding trajectories of alanine tetrapeptide, to help us develop new ways of performing adaptive sampling simulations that can accelerate the conformational search.
Although this is a simple model system, we hope that the insights obtained will help us develop new and improved ways of performing adaptive sampling of protein-ligand interactions, to better screen potential therapeutics.
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PROJECT INFO
Manager(s): Prof. Vincent Voelz
Institution: Temple University
PROJECT WORK UNIT SUMMARY
Atoms: 1,314
Core: GRO_A8
Status: Public
PROJECT FOLDING PPD AVERAGES BY GPU
PPDDB data as of Wednesday, 28 September 2022 12:15:49
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PROJECT FOLDING PPD AVERAGES BY CPU BETA
PPDDB data as of Wednesday, 28 September 2022 12:15:49