Transition state optimization of periodic systems using delocalized internal coordinates
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2367-0
Abstract: In this work, we adapt our algorithm for relaxations of periodic systems (Bucko et al. in J Chem Phys 122: 124508, 2005) in delocalized internal coordinates of Baker et al. (J Chem Phys 105: 192, 1996)… read more here.
Keywords: transition; internal coordinates; delocalized internal; periodic systems ... See more keywords
Learning Correlations between Internal Coordinates to Improve 3D Cartesian Coordinates for Proteins.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01270
Abstract: We consider a generic representation problem of internal coordinates (bond lengths, valence angles, and dihedral angles) and their transformation to 3-dimensional Cartesian coordinates of a biomolecule. We show that the internal-to-Cartesian process relies on correctly… read more here.
Keywords: correlations internal; internal coordinates; cartesian coordinates; learning correlations ... See more keywords