Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods: Advances in Quantum Chemistry, cartea 59
John R. Sabin Sylvio Canutoen Limba Engleză Hardback – 13 iun 2010
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Specificații
ISBN-13: 9780123808981
ISBN-10: 0123808987
Pagini: 432
Dimensiuni: 152 x 229 x 25 mm
Greutate: 0.7 kg
Editura: ELSEVIER SCIENCE
Seria Advances in Quantum Chemistry
ISBN-10: 0123808987
Pagini: 432
Dimensiuni: 152 x 229 x 25 mm
Greutate: 0.7 kg
Editura: ELSEVIER SCIENCE
Seria Advances in Quantum Chemistry
Public țintă
Quantum chemists, physical chemists, physicistsCuprins
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
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