A recently developed procedure for calculation of tails of localized molecular orbitals is applied in order to obtain approximate rotational potential curves. In order to calculate reliable rotational barriers, tails, originating from direct interactions between bonding and antibonding strictly localized orthogonal orbitals, have to be determined. This finding permits us to develop a fast approximate SCF semiempirical procedure offering a reliable tool for studying conformational problems in rather large (bio)molecules. As a first example, a model of the active site of α‐chymotrypsin was examined. According to our calculations, a hydrogen bond between Ser‐195 and His‐57 should exist.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry