Continuous constant pH molecular dynamics

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. 

Constant pH Molecular Dynamics Based on Continuous Protonation States... 

Lee S, Salsbury FR Jr, Brooks CL III (2004) Constant-pH molecular dynamics using continuous titration coordinates. Proteins 56 738-752. 

---