TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids.

ABSTRACT: In this work, we introduce TorsiFlex, a user-friendly software written in Python 3 and designed to find all the torsional conformers of flexible acyclic molecules in an automatic fashion. For the mapping of the torsional potential energy surface, the algorithm implemented in TorsiFlex combines two searching strategies: preconditioned and stochastic. The former is a type of systematic search based on chemical knowledge and should be carried out before the stochastic (random) search. The algorithm applies several validation tests to accelerate the exploration of the torsional space. For instance, the optimized structures are stored and this information is used to prevent revisiting these points and their surroundings in future iterations. TorsiFlex operates with a dual-level strategy by whic

SUBMITTER: Ferro-Costas D 

PROVIDER: S-EPMC8710030 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature