Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional groups.

ABSTRACT: We present an approach to reduce this computational cost substantially, based on the partitioning of the molecule into geometrically separated torsional groups, with the dependence of the intramolecular energy and atomic point charges and dependent degrees of freedom on molecular conformation being computed as a linear combination of the contributions of these groups. This can lead to large savings in computational cost without a significant impact on accuracy, as demonstrated in the cases of N-acetyl-para-aminophenol (paracetamol) and methyl 4-hydroxybenzoate (methyl paraben). The approach is also applied successfully to two larger molecules, benzyl [4-(4-methyl-5-[(4-methylphenyl)sulfonyl]-1,3-thiazol-2-yl)phenyl]carbamate (molecule XX from the fifth CSP blind test) and (2S)-2-[4-(3-fluo

SUBMITTER: Sugden IJ 

PROVIDER: S-EPMC11801705 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature