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Cover Image, Volume 118, Issue 8
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25613
Subject(s) - cover (algebra) , citation , computer science , human immunodeficiency virus (hiv) , image (mathematics) , basis (linear algebra) , volume (thermodynamics) , theoretical computer science , information retrieval , theoretical physics , statistical physics , physics , library science , artificial intelligence , mathematics , biology , quantum mechanics , geometry , mechanical engineering , engineering , immunology
Accurate calculation of electrostatic properties, including electrostatic potential (ESP), represents one of the main challenges for computational chemistry and biology. In article e25535, Takeshi Ishikawa developed an efficient method for calculating a fully quantum mechanical ESP of large molecules, based on the fragment molecular orbital (FMO) method. As illustrative examples, ESPs of the prion protein (PrP) and human immunodeficiency virus type 1 protease (HIV1 PR) are calculated at MP2 level of theory using cc‐pVDZ basis sets. The cover image shows the calculated ESP of PrP. (DOI: 10.1002/qua.25535 )