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Variational mechanics of water at biological interfaces

A variational principle governing nanoscale water configurations at biological interfaces is derived. The underlying functional determines a scalar field g = g(r) indicating the expected hydrogen-bond coordination of water at position r, and includes an elastic term to penalize local coordination losses. The minimization of interfacial free energy implies that g must obey a Poisson-type equation with Dirichlet boundary conditions. The equation is integrated and the specialization of the treatment to protein–water interfaces enables the determination of protein complexation propensities and the identification of protein binding sites and binding hot spots.