Streamlining and Optimizing Strategies of Electrostatic Parameterization.

ABSTRACT: Accurate characterization of electrostatic interactions is crucial in molecular simulation. Various methods and programs have been developed to obtain electrostatic parameters for additive or polarizable models to replicate electrostatic properties obtained from experimental measurements or theoretical calculations. Electrostatic potentials (ESPs), a set of physically well-defined observables from quantum mechanical (QM) calculations, are well suited for optimization efforts due to the ease of collecting a large amount of conformation-dependent data. However, a reliable set of QM ESP computed at an appropriate level of theory and atomic basis set is necessary. In addition, despite the recent development of the PyRESP program for electrostatic parameterizations of induced dipole-polarizable

SUBMITTER: Zhu Q 

PROVIDER: S-EPMC10530599 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature