Vladimir B. Sulimov, Ekaterina V.Katkova, Igor V.Oferkin, Maria P.Kochugaeva PCM, COSMO and Surface GB implementation in program DISOLV: Development and validation // 244th ACS National Meeting, Philadelphia, Pennsylvania, USA, 19-23 August, 2012

Implementation of several continuum solvation models in the program DISOLV is presented: Polarized Continuum Model, COnductor-like Screening МОdel and Surface Generalized Born model. The implementation is based on the original smooth triangulated molecular surfaces, Solvent Excluded Surface and Solvent Accessible Surface, construction and contains analytical gradients for molecules optimization in solvent. The procedure for matching the model parameters and the results of the program application to proteins and ligands with the employment of the MMFF94 force field are described. Good agreement between the calculated and experimentally measured solvation energies in water is obtained with a root-mean-square deviation about 0.8 kcal/mol for several hundreds of small molecules. The validation results show that DISOLV is able to reach a good accuracy of several tenths of kcal/mol for polar part of solute-solvent energy interaction for proteins at grid mesh 0.1 A at reasonable time.

Ключевые слова: PCM, COSMO, solvent, SGB