This book covers applications of computational techniques to biological problems. These techniques are based by an ever-growing number of researchers with different scientific backgrounds - biologists, chemists, and physicists.

The rapid development of molecular biology in recent years has been mirrored by the rapid development of computer hardware and software. This has resulted in the development of sophisticated computational techniques and a wide range of computer simulations involving such methods. Among the areas where progress has been profound is in the modeling of DNA structure and function, the understanding at a molecular level of the role of solvents in biological phenomena, the calculation of the properties of molecular associations in aqueous solutions, computationally assisted drug design, the prediction of protein structure, and protein - DNA recognition, to mention just a few examples. This volume comprises a balanced blend of contributions covering such topics. They reveal the details of computational approaches designed for biomoleucles and provide extensive illustrations of current applications of modern techniques.

A broad group of readers ranging from beginning graduate students to molecular biology professions should be able to find useful contributions in this selection of reviews.

Table of Contents

Chapter 1. Hybrid potentials for large molecular systems (P. Amara, M.J. Field). Introduction. Hybrid potentials. Challenges. Applications. Conclusions. 2. Proton transfer in models biomolecules (S. Scheiner). Introduction. Intrinsic proton transfer properties. Hydrogen bond length. Hydrogen bond angles. Reversals in relative pKa. Environmental effects.Very strong hydrogen bonds. 3. Computational approaches to the studies of the interactions of nucleic acid bases (J Spōner, P. Hobza, J. Leszczynski). Introduction. Historical overview of ab initio studies on nucleic acid base pairs. Methods. Results. Concluding remarks. 4. Nucleic acid bases in solution (M. Orozco, E. Cubero, X. Barril, C. Colominas, F.J. Luque). The solvent. Computational approaches to solvation. The effect of solvent on nucleic acid bases. Conclusion. 5. Current trends in modeling interactions of DNA fragments with polar solvents (L. Gorb, J. Leszczynski). Introduction. Continuum models of solvation. Supermolecular approximation. The hydration of the prototypic molecules. The hydration of heterocycles - parent compounds of DNA bases. Hydration of the DNA bases. Hydration of DNA base pairs. Conclusion. 6. Radiation-induced DNA damage and repair: An approach from ab initio MO method (M. Aida, M. Kaneko, M. Dupuis). Introduction. Structures of pyrimidine dimers. Characteristics of thymine dimer. Fragmentation mechanism of


No. of pages:
© 1999
Elsevier Science
eBook ISBN:
Print ISBN:
Print ISBN:

About the editor

J. Leszczynski

Affiliations and Expertise

Jackson State University, Department of Chemistry, Jackson, MS, USA