Combining quantum mechanics and molecular mechanics : some recent progresses in QM/MM methods
著者
書誌事項
Combining quantum mechanics and molecular mechanics : some recent progresses in QM/MM methods
（Advances in quantum chemistry / edited by Per-Olov Löwdin, v. 59）
Academic Press, an imprint of Elsevier, 2010
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注記
Includes bibliographical references and index
内容説明・目次
内容説明
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.
目次
1
Implementing Quantum Mechanics into Molecular Mechanics Combined QM/MM Modelling Methods - Aatto Laaksonen* and Yaoquan Tu
2
Extending the Range of Computational Spectroscopy by QM/MM Approaches. Time-dependent and Time-independent routes - Vincenzo Barone
3
Use of the Average Solvent Potential Approach in the Study of Solvent Effects - Manuel A. Aguilar*, Ignacio Fdez. Galvan, Aurora Munoz-Losa, Catalina Soriano-Correa, M. Luz Sanchez, M. Elena Martin
4
2Laboratorio de Quimica Computacional. FES Zaragoza, Universidad Nacional Autonoma de Mexico (UNAM), 09230 Iztapalapa, Mexico, D.F. (Mexico) - Benedito Jose Costa Cabral* and Ricardo A. Mata
5
Molecular dynamics of polypeptides and their inclusion compounds with b-cyclodextrin in aqueous solution using DC-SCC-DFTB/UFF approach - Helio Anderson Duarte*, Guilherme Ferreira de Lima, Thomas Heine
6
Computer simulations of photobiological processes: the effect of the protein environment - Gerrit Groenhof*, Martial Boggio-Pasqua, Michael A. Robb
7
Quantum Mechnical Charge Field Molecular Dynamics - a non-parametrised first principle approach to liquids and solutions - Bernd N. Rode*, Thomas S. Hofer, Andreas B. Pribil, Bernhard R. Randolf
8
Applications of mixed quantum/classical trajectories to the study of nuclear quantum e ects in chemical reactions and vibrational relaxation processes - Juliana Palma*, Gustavo Pierdominici-Sottile, Sebasti an Fern andez Alberti
9
Development of a Quantum Chemical Method Combined with a Theory of Solutions: Free Energy Calculation for Chemical Reactions by Condensed Phase Simulations - Hideaki Takahashi*, Nobuyuki Matubayasi, Masayoshi Nakano
10
A Guide to QM/MM Methodology and Applications - Dennis R. Salahub*, Sergei Yu Noskov, Javier Edouardo Cuervo, Bogdan Lev, Rui Zhang
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