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

John R. Sabin is Professor of Physics and Chemistry Emeritus at the University of Florida, and Adjungeret Professor at the University of Southern Denmark. He received the AB degree from Williams College in 1962 and the PhD from the University of New Hampshire in 1966. Thereafter he was a postdoctoral student at Uppsala University and at Northwestern University. He was Assistant Professor at the University of Missouri for three years (1968-1971) and then came to the University of Florida where he has been since.Sabin’s research interest is in the theoretical description of the interaction of fast charged baryon projectiles with atomic and molecular targets, both as neutrals and ions. In this work, he uses molecular quantum mechanics to describe such interactions. In particular, he is interested in the mechanism of absorption of the projectile’s mechanical energy by the target, where it is mostly converted to electronic energy, which is measured by the target’s mean excitation energy. He has written some 250 articles in this and related fields.Sabin is editor of Advances in Quantum Chemistry and has been editor of the International Journal of Quantum Chemistry. He has edited some 90 volumes and proceedings.

• 1Implementing Quantum Mechanics into Molecular Mechanics Combined QM/MM Modelling Methods- Aatto Laaksonen* and Yaoquan Tu2Extending the Range of ComputationalSpectroscopy by QM/MM Approaches.Time-dependent and Time-independent routes- Vincenzo Barone3Use 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 42Laboratorio de Química Computacional. FES Zaragoza, Universidad Nacional Autónoma de México (UNAM), 09230 Iztapalapa, México, D.F. (Mexico)- Benedito Jose Costa Cabral* and Ricardo A. Mata5Molecular 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 Heine6Computer simulations of photobiologicalprocesses: the effect of the proteinenvironment- Gerrit Groenhof*, Martial Boggio-Pasqua, Michael A. Robb7Quantum 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. Randolf8Applications of mixed quantum/classicaltrajectories to the study of nuclear quantume ects in chemical reactions and vibrationalrelaxation processes- Juliana Palma*, Gustavo Pierdominici-Sottile, Sebasti an Fern andez Alberti9Development of a Quantum Chemical Method Combined witha Theory of Solutions: Free Energy Calculation for ChemicalReactions by Condensed Phase Simulations- Hideaki Takahashi*, Nobuyuki Matubayasi, Masayoshi Nakano10A Guide to QM/MM Methodology and Applications- Dennis R. Salahub*, Sergei Yu Noskov, Javier Edouardo Cuervo, Bogdan Lev, Rui Zhang