Introduction

Abstract

The Theoretical Biophysics Symposium series started in March 2003 in the beautiful city of Donostia (San Sebastian) in the southern Basque Country, just at the west end of the Pyrenees mountains. The second symposium of the series was hosted by the University of the historical city of Örebro in Sweden, from June 28 to July 1, 2005. From June 16 to June 20, 2007, the third Symposium of the series was arranged at the picturesque city of Cetraro in southern Italy. Continuing with the tradition established by the previous editions, the aim of the symposium was not only to present explicit results from recent modeling studies, but also to allow for presentations of novel methodologies, and to do so in a setting that allowed for plentiful discussions and exchange of knowledge and ideas. To this end, it was decided to restrict the number of participants to allow for a more intimate setting. The symposium thus brought together 80 participants, ranging from senior researchers to first year PhD students, representing a total of 43 universities from 13 countries. Methodology-oriented papers presented advances in the applications of pure density functional methods to model systems large enough as to be realistic models of the biological phenomena sought and still amenable as to handle computationally. Also, recent developments of new QM/MM hybrid methods and molecular mechanics force fields for molecular dynamics modeling were discussed. Additionally, advances in time-dependent DFT for excited state properties and dynamics, topological approaches to the chemical bonding of biological systems, new quantum molecular simulations techniques, and new approaches to radiation damage mechanisms in biological systems were covered. Several of the presentations in the more applied areas were devoted to enzyme catalysis, such as radical enzymes, Zinc metalloenzymes, ribozyme catalytic reactions, the catalytic mechanism of VanX, peptide bond cleavage, phosphate ester hydrolysis, etc. We also had several contributions on computer-aided rational drug design. Finally, just to mention a few, the role of aluminosilicate surfaces as promoters of peptide bond formation, peptide misfolding and aggregation triggered by metal cations, the effect of carboxylate binding mode on metalloproteins, and the interaction of aqueous Ru(II) complexes with DNA, were some of the topics covered in the presentations. The meeting generated much discussion, as well as a splendour of social activities; in all a most successful event, providing valuable new insights in an informal setting. It is our hope that the articles presented in these symposium proceedings is able to give a flavor of some of the excellent science being conducted in the area of theoretical biophysics. For the organizing committee,