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Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods - Advances in Quantum Chemistry John R Sabin
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Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods - Advances in Quantum Chemistry
John R Sabin
Presents surveys of the developments in the field of quantum chemistry. This title includes articles, invited reviews and proceedings of major international conferences and workshops. It is written by some of the leading international researchers in quantum and theoretical chemistry. It highlights important interdisciplinary developments.
Marc Notes: Includes bibliographical references and index. Table of Contents: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"
Contributor Bio: Brandas, Erkki Uppsala University, Sweden
| メディア | 書籍 Hardcover Book (ハードカバー付きの本) |
| リリース済み | 2010年5月4日 |
| ISBN13 | 9780123808981 |
| 出版社 | Elsevier Science Publishing Co Inc |
| ページ数 | 432 |
| 寸法 | 152 × 229 × 25 mm · 703 g |
| シリーズ編集者 | Sabin, John R. (University of Florida, Gainesville, USA) |