| Abstract | We report new muliscale models for describing biomolecular systems. Under physiological condition, about 70 percent of body mass is water. Therefore, most biomolecules live and function at aquatic environment. Full scale description of an interacting biomolecular system, including the aquatic environment, is very expensive. We propose a multiscale approach which treats the aquatic environment as mesoscopic continuum and describes the biomolecule in atomic and electronic detail. We use differential geometry theory of surfaces to describe the interface between the continuum and discrete domains. A total free energy functional is proposed to account for interactions both between the continuum and discrete, and among particles within the biomolecules. The former are described by surface tension energy in classical theory of thermodynamics. While the latter are of both bonding and non-bonding types. The energy minimization using the Euler-Lagrange equation leads to coupled geometric and potential driving evolution partial differential equations (PDEs). The solution of these coupled equations can result in biomolecule surfaces and a variety of other physical quantities, including solvation free energy, electrostatic potential, pKa values, protein-protein binding free energy and molecular dynamics, depending on the choice of the interaction potentials. Applications are discussed to proteins, DNA-protein interaction, and virus complex. |
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