Open Access
Methods in Molecular Biology, volume 2114, pages 123-142
Computational Methods for Biochemical Simulations Implemented in GAMESS
1
Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Japan
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2
Department of Chemistry, University of Nebraska-Lincoln, Lincoln, USA
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Publication type: Book Chapter
Publication date: 2020-02-03
Journal:
Methods in Molecular Biology
Quartile SCImago
Q3
Quartile WOS
—
Impact factor: —
ISSN: 10643745, 19406029
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.
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Citations by publishers
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- We do not take into account publications that without a DOI.
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Fedorov D. et al. Computational Methods for Biochemical Simulations Implemented in GAMESS // Methods in Molecular Biology. 2020. Vol. 2114. pp. 123-142.
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Fedorov D., Li H., Mironov V., Alexeev Y. Computational Methods for Biochemical Simulations Implemented in GAMESS // Methods in Molecular Biology. 2020. Vol. 2114. pp. 123-142.
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TY - GENERIC
DO - 10.1007/978-1-0716-0282-9_8
UR - https://doi.org/10.1007%2F978-1-0716-0282-9_8
TI - Computational Methods for Biochemical Simulations Implemented in GAMESS
T2 - Methods in Molecular Biology
AU - Fedorov, Dmitri G.
AU - Li, Hui
AU - Mironov, Vladimir
AU - Alexeev, Yuri
PY - 2020
DA - 2020/02/03 00:00:00
PB - Springer Nature
SP - 123-142
VL - 2114
SN - 1064-3745
SN - 1940-6029
ER -
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@incollection{2020_Fedorov,
author = {Dmitri G. Fedorov and Hui Li and Vladimir Mironov and Yuri Alexeev},
title = {Computational Methods for Biochemical Simulations Implemented in GAMESS},
publisher = {Springer Nature},
year = {2020},
volume = {2114},
pages = {123--142},
month = {feb}
}
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