Project Description

This INCITE project investigates two biomolecular systems, each of which promises a significant impact on US energy and health issues: (1) conformational transitions involved in mitochondrial protein complexes and (2) membrane-wide energy conversion in the chromatophore of purple bacteria. These exemplify, respectively, processes fundamental to respiration in animals and photosynthesis in plants.
Following a successful transition path sampling simulation of conformational transitions in a V-type ATPase under a previous allocation, Singharoy’s team now embarks on simulating a complete F-type ATPase (also called Complex V), using an analogous Replica Exchange Molecular Dynamics methodology. The group is also simulating entire biological membranes from the simplest of photosynthetic organisms (e.g., purple photosynthetic bacteria) in atomic detail.
The results of simulating Complex V will bring an understanding of the molecular details of coupling between the ATP-reaction and proton transport events between the soluble and transmembrane arms. In addition, by simulating entire biological membranes, the team will gain and understanding of the long-range diffusion characteristics of 12 charge carriers in cytochrome c2 and quinone that are involved simultaneously in the photosynthesis process.

Allocation History

Source Hours Start Date End Date
DOE INCITE PROGRAM5,0002020-12-082021-01-29
DOE INCITE PROGRAM5,0002020-01-012020-12-31
DOE INCITE PROGRAM230,0002020-01-012021-01-29
DOE INCITE PROGRAM5,0002019-04-012019-12-31
DOE INCITE PROGRAM300,0002019-04-012019-12-31
OLCF EARLY SCIENCE PROGRAM2,5002019-01-012019-03-31
OLCF EARLY SCIENCE PROGRAM125,0002018-12-202019-03-31
DOE INCITE PROGRAM2,350,0002018-01-012018-12-31
DOE INCITE PROGRAM80,000,0002018-01-012019-01-31
DOE INCITE PROGRAM5,0002018-01-012018-12-31
DOE INCITE PROGRAM5,0002017-01-012017-12-31
DOE INCITE PROGRAM2,350,0002017-01-012017-12-31
DOE INCITE PROGRAM100,000,0002017-01-012017-12-31
DOE INCITE PROGRAM5,0002016-01-012016-12-31
DOE INCITE PROGRAM2,350,0002016-01-012016-12-31
DOE INCITE PROGRAM100,000,0002016-01-012016-12-31
DOE INCITE PROGRAM150,000,0002015-01-062015-12-31
DOE INCITE PROGRAM2,350,0002015-01-062015-12-31
DOE INCITE PROGRAM2,5002015-01-062015-12-31