Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods

Edited by

  • Sylvio Canuto

Series Editor:

  • John Sabin, Quantum Theory Project, University of Florida, Gainesville, FL, USA

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.
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Audience

Quantum chemists, physical chemists, physicists

 

Book information

  • Published: May 2010
  • Imprint: ACADEMIC PRESS
  • ISBN: 978-0-12-380898-1


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. 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