Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in Qm/MM Methods: Volume 59 (Hardcover)

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