Continuous constant pH molecular dynamics CPHMD

An alternative formalism to the acidostat method, continuous constant pH molecular dynamics (CPHMD), has been developed by Brooks and coworkers [42, 58] drawing on the flavor of the early work by Mertz and Pettitt [67], In CPHMD, each titration residue carries a titration coordinate, A j, which is a function of an unbounded variable 0j,... 

This report is mainly concerned with the recent development of a pH-coupled molecular dynamics technique, continuous constant pH molecular dynamics (CPHMD), [12,13] and its applications to first principles pK calculations [14] and pH-coupled biological phenomena [15]. To put this into context, we will also briefly survey other existing methods for pK predictions and pH-coupled conformational dynamics, but we refer interested readers to a recent preliminary review of this area for further details [9]. Finally, we will discuss opportunities for further development of the CPHMD method and our ongoing application studies. 

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