A Combined Systematic-Stochastic Algorithm for the Conformational Search in Flexible Acyclic Molecules.

ABSTRACT: We propose an algorithm that is a combination of systematic variation of the torsions and Monte Carlo (or stochastic) search. It starts with a trial geometry in internal coordinates and with a set of preconditioned torsional angles, i.e., torsional angles at which minima are expected according to the chemical knowledge. Firstly, the optimization of those preconditioned geometries is carried out at a low electronic structure level, generating an initial set of conformers. Secondly, random points in the torsional space are generated outside the "area of influence" of the previously optimized minima (i.e., outside a hypercube about each minima). These random points are used to build the trial structure, which is optimized by an electronic structure software. The optimized structure may corres

SUBMITTER: Ferro-Costas D 

PROVIDER: S-EPMC6997476 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature