Water plays a critical and diverse role in biology. However, its in silico exploration is still in the early stage. In this talk I will present a newly developed scheme, known as the titratable water model, which enables the conversion between water and hydronium or hydroxide to be coupled to the proton titration of solute in molecular dynamics simulations. I will demonstrate its utility in all-atom constant pH molecular dynamics of proteins. Introducing the titratable water model offers a means to maintain charge neutrality of the simulation system, improves the physical realism, and importantly, makes it possible to model proton transfer in classical simulations.

Titratable water model for all-atom molecular dynamics simulations

248th National Meeting (2014)

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