Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Torsional-Angle Distributions across Different Environments.

ABSTRACT: Understanding the conformational ensemble of molecules in different environments is at the core of many research efforts. In conformer generation and geometry optimization, the complexity of the conformer space arises from the underlying torsion-angle distributions, which, in the case of force fields and some in silico conformer generators like ETKDG, are derived from accumulated torsion profiles for a predefined set of torsion motifs (termed ″torsion motif torsional-angle distributions″, tmTADs). Comparative studies of conformer generation and global optimization algorithms often neglect that tmTADs are sensitive to the environment they are extracted from, leading to comparisons of conformational ensembles and minimum-energy conformations from, e.g., crystal versus vacuum environme

SUBMITTER: Braun J 

PROVIDER: S-EPMC12728936 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature