Implementation and Optimization of the Embedded Cluster Reference Interaction Site Model with Atomic Charges.

ABSTRACT: In this work, we implemented the embedded cluster reference interaction site model (EC-RISM) originally developed by Kloss, Heil, and Kast (J. Phys. Chem. B 2008, 112, 4337-4343). This method combines quantum mechanical calculations with the 3D reference interaction site model (3D-RISM). Numerous options, such as buffer, grid space, basis set, charge model, water model, closure relation, and so forth, were investigated to find the best settings. Additionally, the small point charges, which are derived from the solvent distribution from the 3D-RISM solution to represent the solvent in the QM calculation, were neglected to reduce the overhead without the loss of accuracy. On the MNSOL[a], MNSOL, and FreeSolv databases, our implemented and optimized method provides solvation fre

SUBMITTER: Ganyecz A 

PROVIDER: S-EPMC9036516 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature