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Cover Image, Volume 41, Issue 9
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25907
Subject(s) - cover (algebra) , computer science , volume (thermodynamics) , atomic orbital , citation , image (mathematics) , information retrieval , theoretical computer science , algorithm , artificial intelligence , physics , library science , thermodynamics , quantum mechanics , mechanical engineering , engineering , electron
On page 862, Gerd Bruno Rocha and colleagues perform calculation of Fukui functions for eight small polypeptides using five modern semiempirical quantumchemical methods. Calculations were done by considering localized and canonical molecular orbitals as well as two approximation methods. Results compared from chosen reference method (B3lYP) show that the combination of semiempirical methods with Frozen Orbital Approximation allows calculation of such reactivity descriptors for biological systems with reasonable accuracy and speed, thereby unlocking their use for such biomolecular systems. DOI: 10.1002/jcc.26148