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.
|Source||Hours||Start Date||End Date|
|DOE INCITE PROGRAM||5,000||2020-01-01||2020-12-31|
|DOE INCITE PROGRAM||230,000||2020-01-01||2020-12-31|
|DOE INCITE PROGRAM||300,000||2019-04-01||2019-12-31|
|DOE INCITE PROGRAM||5,000||2019-04-01||2019-12-31|
|OLCF EARLY SCIENCE PROGRAM||2,500||2019-01-01||2019-03-31|
|OLCF EARLY SCIENCE PROGRAM||125,000||2018-12-20||2019-03-31|
|DOE INCITE PROGRAM||5,000||2018-01-01||2018-12-31|
|DOE INCITE PROGRAM||2,350,000||2018-01-01||2018-12-31|
|DOE INCITE PROGRAM||80,000,000||2018-01-01||2019-01-31|
|DOE INCITE PROGRAM||2,350,000||2017-01-01||2017-12-31|
|DOE INCITE PROGRAM||100,000,000||2017-01-01||2017-12-31|
|DOE INCITE PROGRAM||5,000||2017-01-01||2017-12-31|
|DOE INCITE PROGRAM||5,000||2016-01-01||2016-12-31|
|DOE INCITE PROGRAM||2,350,000||2016-01-01||2016-12-31|
|DOE INCITE PROGRAM||100,000,000||2016-01-01||2016-12-31|
|DOE INCITE PROGRAM||150,000,000||2015-01-06||2015-12-31|
|DOE INCITE PROGRAM||2,350,000||2015-01-06||2015-12-31|
|DOE INCITE PROGRAM||2,500||2015-01-06||2015-12-31|