PROJECT #17603 RESEARCH FOR CANCER
FOLDING PERFORMANCE PROFILE

PROJECT SUMMARY

This project is an attempt at implementing adaptive sampling in Folding@home.

Adaptive sampling is a way of enhancing sampling of protein conformational space by selectively launching simulations from the most "valuable" work units. Identifying druggable states or exploring conformational state space relevant to disease is an existing challenge.

The embarassingly parallel nature of Folding@home allows us to massively scale up our exploration.

However, the underlying methods still rely on luck to a large extent – we must discover the states in work units as the dataset grows in size and more work units are run.

This can be an incredibly inefficient process, wasting work units on regions of state space that are irrelevant or uninteresting to the question at hand.

Adaptive Sampling is a way to tackle this inefficiency.

Using iterative rounds, where we collect the work units so far and select the "best/most valuable" conformational state worth exploring.

New simulations and work units are launched from these most valuable work units, hopefully more efficiently exploring state space.

This project is identical in calculation to 16497, exploring conformations of MET kinase, involved in non-small-cell lung carcinoma, but acting as a test bed..

PROJECT INFO

Manager(s): Sukrit Singh

Institution: Memorial Sloan-Kettering Cancer-Center

Project URL: http://sukritsingh.github.io/

PROJECT WORK UNIT SUMMARY

Atoms: 59,897

Core: OPENMM_22

Status: Beta

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Saturday, 01 April 2023 12:14:48

Rank Project	Model Name Folding@Home Identifier	Make Brand	GPU Model	PPD Average	Points WU Average	WUs Day Average	WU Time Average
1	GeForce RTX 3080 Ti GA102 [GeForce RTX 3080 Ti]	Nvidia	GA102	5,590,626	288,223	19.40	1 ^hrs 14 ^mins
2	GeForce RTX 3090 GA102 [GeForce RTX 3090]	Nvidia	GA102	4,947,845	275,336	17.97	1 ^hrs 20 ^mins
3	GeForce RTX 3070 Lite Hash Rate GA104 [GeForce RTX 3070 Lite Hash Rate]	Nvidia	GA104	3,331,531	241,653	13.79	2 ^hrs 44 ^mins
4	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	3,095,323	227,725	13.59	2 ^hrs 46 ^mins
5	GeForce RTX 3060 Ti Lite Hash Rate GA104 [GeForce RTX 3060 Ti Lite Hash Rate]	Nvidia	GA104	2,719,187	225,335	12.07	2 ^hrs 59 ^mins
6	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	2,013,689	204,814	9.83	2 ^hrs 26 ^mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA