@inbook{1919e7bc756c455b91c39f27b9dd289e,
title = "Computational Methods for Biochemical Simulations Implemented in GAMESS",
abstract = "Computational methods for modeling biochemical processes implemented in GAMESS package are reviewed; in particular, quantum mechanics combined with molecular mechanics (QM/MM), semi-empirical, and fragmentation approaches. A detailed summary of capabilities is provided for the QM/MM implementation in QuanPol program and the fragment molecular orbital (FMO) method. Molecular modeling and visualization packages useful for biochemical simulations with GAMESS are described. GAMESS capabilities with corresponding references are tabulated for reader's convenience.",
keywords = "Fragment molecular orbital (FMO), GAMESS, GUI, Molecular mechanics (MM), QuanPol, Quantum mechanics (QM)",
author = "Fedorov, {Dmitri G.} and Hui Li and Vladimir Mironov and Yuri Alexeev",
note = "Funding Information: This work was supported by the Office of Science, US Department of Energy, under Contract DE-AC02-06CH11357. V.M. thanks Intel Parallel Computing Centers program for funding. Publisher Copyright: {\textcopyright} 2020, Springer Science+Business Media, LLC, part of Springer Nature.",
year = "2020",
doi = "10.1007/978-1-0716-0282-9_8",
language = "English (US)",
series = "Methods in Molecular Biology",
publisher = "Humana Press Inc.",
pages = "123--142",
booktitle = "Methods in Molecular Biology",
}