The aqueous environment in which biological molecules function contains ions, metabolites and importantly, altered pH values, depending on the cellular compartment in which a protein functions or the state of a given cell. In this lecture I will focus on processes that are mediated by pH and the theoretical and computational framework we have developed to directly integrate these influences in atomic level modeling of structure, dynamics and thermodynamics. Examples will be drawn from pH dependent ligand binding and release and pH-mediated structural rearrangements in proteins with a focus on how pH is utilized in modulating structure-function relationships.

Role of aqueous pH in modulating biological function

2019 Fall National Meeting

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