Introduction

Abstract

Theoretical modeling has evolved into a very important tool in biochemistry and biophysics and ranges from elementary modeling of quantitative structure–activity relationships, electrostatic maps, or docking to classical molecular dynamics simulations or sophisticated quantum chemical treatments. Theoretical biochemists have over the years successfully addressed a wide variety of topics, such as enzymatic reactions, drug design, DNA structure and function, biomimetics, and of course the recent applications in the area of bioinformatics. The field, both in terms of areas of applications as well as new or combined methodologies, grows rapidly, and new developments are being made in a seemingly endless flow. In March 2003, a symposium was arranged in the field of Theoretical Biophysics, at the Donostia International Physics Center, Euskal Herriko Unibertsitatea, in the beautiful city of Donostia/San Sebastian, in Northern Spain. 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 significantly limit the number of participants, to allow for a more intimate setting. The symposium thus brought together 45 participants, ranging from senior researchers to first-year PhD students, representing a total of 18 universities from seven countries. Several of the presentations in the more applied areas were devoted to enzyme catalysis, such as radical enzymes, peptide bond cleavage, biochemical Claisen rearrangements, and phosphate ester hydrolysis. We also saw several contributions on drug design. Alzheimer's disease, antimetastatic and anticancer drugs, antibiotics, and antioxidants were among the topics covered in the presentations. Other applications dealt with modeling of ion channels or reactions in interstellar clouds leading to organic and prebiotic molecules. In the more methodology-oriented parts, much emphasis was put on new quantum mechanics/molecular mechanics hybrid methods or quantum chemically based dynamics simulations. Also, other recent developments, such as time-dependent density functional theory for excited state properties and dynamics, new molecular dynamics simulations techniques, and new approaches in theoretical electrochemistry were covered. The meeting generated much discussion, as well as a splendid array 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 the symposium proceedings will give an indication of some of the excellent science being conducted in the area of theoretical biophysics.