Simulations of biomolecules often use a simplified description of solvation effects, instead of explicitly representing individual solvent molecules. Continuum dielectric models often work well in describing the thermodynamic aspects of aqueous solvation, but can have problems describing non-polar solvation and the effects of specific water molecules. Other implicit solvent models, such as the dielectrically-consistent 3D-RISM model, go beyond continuum dielectric descriptions and provide estimates of details of the solvent distributions. I will discuss the history and performance of such methods for the simulation of biomolecules. The more recent results build on the water and ion distributions provided by 3D-RISM to compute X-ray scattering profiles, both for small- and wide-angle scattering in solution, and for the analysis of solvent contributions to crystal diffraction intensities.

<b>Award Address</b> (ACS Award for Computers in Chemical and Pharmaceutical Research sponsored by the ACS Division of Computers in Chemistry). Simulating biomolecules with implicit solvent models: GB, PB and 3D-RISM

249th National Meeting (2015)

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Award Address (ACS Award for Computers in Chemical and Pharmaceutical Research sponsored by the ACS Division of Computers in Chemistry). Simulating biomolecules with implicit solvent models: GB, PB and 3D-RISM