Interfacing Q‐Chem and CHARMM to perform QM/MM reaction path calculations (English)
- New search for: Woodcock, H. Lee III
- New search for: Hodošček, Milan
- New search for: Gilbert, Andrew T. B.
- New search for: Gill, Peter M. W.
- New search for: Schaefer, Henry F. III
- New search for: Brooks, Bernard R.
- New search for: Woodcock, H. Lee III
- New search for: Hodošček, Milan
- New search for: Gilbert, Andrew T. B.
- New search for: Gill, Peter M. W.
- New search for: Schaefer, Henry F. III
- New search for: Brooks, Bernard R.
In:
Journal of Computational Chemistry
;
28
, 9
;
1485-1502
;
2007
- Article (Journal) / Electronic Resource
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Title:Interfacing Q‐Chem and CHARMM to perform QM/MM reaction path calculations
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Contributors:Woodcock, H. Lee III ( author ) / Hodošček, Milan ( author ) / Gilbert, Andrew T. B. ( author ) / Gill, Peter M. W. ( author ) / Schaefer, Henry F. III ( author ) / Brooks, Bernard R. ( author )
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Published in:Journal of Computational Chemistry ; 28, 9 ; 1485-1502
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Publisher:
- New search for: Wiley Subscription Services, Inc., A Wiley Company
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Publication date:2007-07-15
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Size:18 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 28, Issue 9
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1463
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Using pseudo amino acid composition to predict protein structural class: Approached by incorporating 400 dipeptide componentsLin, Hao / Li, Qian‐Zhong et al. | 2007
- 1467
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Electronic properties of tricoordinated phosphorus in hexagonal phosphininium compounds and molecular aromaticityLi, Wei‐Qi / Tian, Wei‐Quan / Feng, Ji‐Kang / Liu, Zi‐Zhong / Ren, Ai‐Min / Sun, Chia‐Chung / Aoki, Yuriko et al. | 2007
- 1476
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Accuracy of the three‐body fragment molecular orbital method applied to Møller–Plesset perturbation theoryFedorov, Dmitri G. / Ishimura, Kazuya / Ishida, Toyokazu / Kitaura, Kazuo / Pulay, Peter / Nagase, Shigeru et al. | 2007
- 1476
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Accuracy of the three-body fragment molecular orbital method applied to Moller-Plesset perturbation theoryFedorov, D. G. / Ishimura, K. / Ishida, T. / Kitaura, K. / Pulay, P. / Nagase, S. et al. | 2007
- 1485
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Interfacing Q-Chem and CHARMM to perform QM-MM reaction path calculationsFNR HREF="fn1">FN ID="fn1"> This article is a U.S. Government work, and as such, is in the public domain in the United States of America.Woodcock, H.Lee et al. | 2007
- 1485
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Interfacing Q‐Chem and CHARMM to perform QM/MM reaction path calculationsWoodcock, H. Lee III / Hodošček, Milan / Gilbert, Andrew T. B. / Gill, Peter M. W. / Schaefer, Henry F. III / Brooks, Bernard R. et al. | 2007
- 1503
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Quantum chemical investigation of hydrogen‐bond strengths and partition into donor and acceptor contributionsRaub, Stephan / Marian, Christel M. et al. | 2007
- 1516
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Atoms in molecules interpretation of the anomeric effect in the OCO unitVila, Antonio / Mosquera, Ricardo A. et al. | 2007
- 1531
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Vibrational corrections to geometries of transition metal complexes from density functional theoryWaller, Mark P. / Bühl, Michael et al. | 2007
- 1538
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Polarizable model potential function for nucleic acid basesNakagawa, Setsuko et al. | 2007
- 1551
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Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methodsSwart, Marcel / Solà, Miquel / Bickelhaupt, F. Matthias et al. | 2007
- 1561
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Theoretical study of the role of solvent H2O in neopentyl and pinacol rearrangementsYamabe, Shinichi / Tsuchida, Noriko / Yamazaki, Shoko et al. | 2007
- 1572
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Hybrid molecular dynamics‐quantum mechanics simulations of solute spectral properties in the condensed phase: Evaluation of simulation parametersZwier, Matthew C. / Shorb, Justin M. / Krueger, Brent P. et al. | 2007
- 1582
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DFT and ab initio calculations on two reactions between hydrogen atoms and the fire suppressants 2‐H heptafluoropropane and CF3BrLee, Edmond P. F. / Dyke, John M. / Chow, Wan‐Ki / Chau, Foo‐Tim / Mok, Daniel K. W. et al. | 2007
- 1593
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Backbone building from quadrilaterals: A fast and accurate algorithm for protein backbone reconstruction from alpha carbon coordinatesGront, Dominik / Kmiecik, Sebastian / Kolinski, Andrzej et al. | 2007
- 1598
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Theoretical calculations: Can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?Isayev, Olexandr / Gorb, Leonid / Leszczynski, Jerzy et al. | 2007
- 1610
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PSI3: An open‐source Ab Initio electronic structure packageCrawford, T. Daniel / Sherrill, C. David / Valeev, Edward F. / Fermann, Justin T. / King, Rollin A. / Leininger, Matthew L. / Brown, Shawn T. / Janssen, Curtis L. / Seidl, Edward T. / Kenny, Joseph P. et al. | 2007