PROJECT #18434 RESEARCH FOR BENCHMARK
FOLDING PERFORMANCE PROFILE
PROJECT SUMMARY
These projects are simulations of so-called "host-guest" interactions, designed to test our ability to accurately predict the free energy of ligand binding.
The "host" in this particular system is a barrel-shaped pillarene with acidic functional groups, while the "guests" are cationic small molecules that like to bind inside the barrel.
Benchmarks like these are essential to continue advancing computational drug discovery efforts..
PROJECT INFO
Manager(s): Prof. Vincent Voelz
Institution: Temple University
PROJECT WORK UNIT SUMMARY
Atoms: 4,091
Core: 0xa8
Status: Public
PROJECT FOLDING PPD AVERAGES BY GPU
PPDDB data as of Friday, 03 February 2023 06:15:10
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PROJECT FOLDING PPD AVERAGES BY CPU BETA
PPDDB data as of Friday, 03 February 2023 06:15:10