Quantum Mechanical Modeling of the Interactions between Noble Metal (Ag and Au) Nanoclusters and Water with the Effective Fragment Potential Method.

ABSTRACT: Explicit solvent interactions can significantly alter the physical and chemical properties of noble metal (e.g., gold and silver) nanoclusters. In order to compute these solvent interactions at a reasonable computational cost, a quantum mechanical (QM)/molecular mechanics (MM) approach, where the metal nanocluster is treated with full QM and the water molecules are treated with a MM force field, can be used. However, classical MM force fields were typically parameterized using molecules containing main group elements as the reference. The accuracy of noble metal-solvent interactions obtained with these force fields therefore remains unpredictable. The effective fragment potential (EFP) force field, designed to model explicitly solvated systems, represents an attractive method to simulate s

SUBMITTER: Tran AL 

PROVIDER: S-EPMC7144145 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature