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Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods
John R. Sabin (Series edited by), Sylvio Canuto (Volume editor)
9780123808981, Elsevier Science
Hardback, published 14 June 2010
432 pages
22.9 x 15.1 x 2.8 cm, 0.7 kg
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.
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. Galván, Aurora Muñoz-Losa, Catalina Soriano-Correa, M. Luz Sánchez, M. Elena Martín 4 2Laboratorio de Química Computacional. FES Zaragoza, Universidad Nacional Autónoma de México (UNAM), 09230 Iztapalapa, México, 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 - Hélio 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
Subject Areas: Quantum & theoretical chemistry [PNRP], Physical chemistry [PNR], Quantum physics [quantum mechanics & quantum field theory PHQ], Atomic & molecular physics [PHM]
