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

<p>1</p> <p>Implementing Quantum Mechanics into Molecular Mechanics Combined QM/MM Modelling Methods<br>- Aatto Laaksonen* and Yaoquan Tu</p> <p>2</p> <p>Extending the Range of Computational<br>Spectroscopy by QM/MM Approaches.<br>Time-dependent and Time-independent routes<br>- Vincenzo Barone</p> <p>3</p> <p>Use of the Average Solvent Potential Approach in the Study of Solvent Effects<br>- Manuel A. Aguilar*, Ignacio Fdez. Galván, Aurora Muñoz-Losa, Catalina Soriano-Correa, M. Luz Sánchez, M. Elena Martín </p> <p>4</p> <p>2Laboratorio de Química Computacional. FES Zaragoza, Universidad Nacional Autónoma de México (UNAM), 09230 Iztapalapa, México, D.F. (Mexico)<br>- Benedito Jose Costa Cabral* and Ricardo A. Mata</p> <p>5</p> <p>Molecular dynamics of polypeptides and their inclusion compounds with b-cyclodextrin in aqueous solution using DC-SCC-DFTB/UFF approach<br>- Hélio Anderson Duarte*, Guilherme Ferreira de Lima, Thomas Heine</p> <p>6</p> <p>Computer simulations of photobiological<br>processes: the effect of the protein<br>environment<br>- Gerrit Groenhof*, Martial Boggio-Pasqua, Michael A. Robb</p> <p>7</p> <p>Quantum Mechnical Charge Field Molecular Dynamics - a non-parametrised first principle approach to liquids and solutions <br>- Bernd N. Rode*, Thomas S. Hofer, Andreas B. Pribil, Bernhard R. Randolf</p> <p>8</p> <p>Applications of mixed quantum/classical<br>trajectories to the study of nuclear quantum<br>e ects in chemical reactions and vibrational<br>relaxation processes<br>- Juliana Palma*, Gustavo Pierdominici-Sottile, Sebasti an Fern andez Alberti</p> <p>9</p> <p>Development of a Quantum Chemical Method Combined with<br>a Theory of Solutions: Free Energy Calculation for Chemical<br>Reactions by Condensed Phase Simulations<br>- Hideaki Takahashi*, Nobuyuki Matubayasi, Masayoshi Nakano</p> <p>10</p> <p>A Guide to QM/MM Methodology and Applications<br>- Dennis R. Salahub*, Sergei Yu Noskov, Javier Edouardo Cuervo, Bogdan Lev, Rui Zhang</p>