Chemical and thermodynamic equilibrium of multiple states is a common phenomenon in scientific research.  Typical examples of multiple state equilibrium are proteins in multiple protonation states, in multiple ligand binding states, or in multiple phosphorylation states.  In molecular simulation studies, due to the limitation of computing resources,  multiple state equilibrium is often studied through simulations of individual states.  Transition between states is often a complicated issue especially with explicit solvent molecules.  This work presents a virtual mixture simulation approach to study the equilibrium of multiple states.  Using a constant pH simulation in explicit water as an example, we illustrate this virtual mixture method can effectively and accurately address the equilibrium of multiple protonation states at any given pH value.

Virtual mixture simulation approach to study multistate equilibrium: Application to constant pH simulation in explicit water

248th National Meeting (2014)

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