Publication Type
Journal
Journal Name
Theoretical Chemistry Accounts: Theory, Computation, and Modeling / Theoretica Chimica Acta
Publication Date
Page Numbers
353 to 363
Volume
125
Issue
3-6
Abstract
Understanding the mechanism of proton pumping requires a detailed description of the energetics and sequence of events associated with the proton transfers, and of how proton transfer couples to conformational rearrangements of the protein. Here, we discuss our recent advances in using computer simulations to understand how bacteriorhodopsin pumps protons. We emphasize the importance of accurately describing the retinal geometry and the location of water molecules
