Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings.

ABSTRACT: Molecular flexibility is a commonly used, but not easily quantified term. It is at the core of understanding composition and size of a conformational ensemble and contributes to many molecular properties. For many computational workflows, it is necessary to reduce a conformational ensemble to meaningful representatives, however defining them and guaranteeing the ensemble's completeness is difficult. We introduce the concepts of torsion angular bin strings (TABS) as a discrete vector representation of a conformer's dihedral angles and the number of possible TABS (nTABS) as an estimation for the ensemble size of a molecule, respectively. Here, we show that nTABS corresponds to an upper limit for the size of the conformational space of small molecules and compare the classification of conform

SUBMITTER: Braun J 

PROVIDER: S-EPMC11523068 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature