The Role of Chemistry in the Evolution of Molecular Medicine

This volume entitled 'The Role of Chemistry in the Evolution of Molecular Medicine' contains a collection of papers that form the proceedings of the Symposium held at the University of Szeged (27-29 June 2003).

As well as covering developments in the field over the last 60 years, the proceedings of this Symposium has laid the foundations for the future of the field of molecular medicine. Contributors span a wide range of molecular science disciplines including mathematics, physics, computer science, chemistry, biochemistry, biology and medicine, and cover the whole territory in agreement with the legacy of Professor Albert Szent-Györgyi.

This volume was particularly inspired by the booklet published in 1960 by Albert Szent-Györgyi under the title 'Introduction to submolecular biology', and the contents of this booklet have been included here in its entirety as an Appendix.

• Advanced computations
• Molecular computations
• Drug discovery

Theoretical chemists, whether in institutions, private scientists, students, or professionals

Selected Papers.

B. Advanced Computations.
A MIA enhanced linear scaling approach to the computation of the exchange-correlation terms in DFT/LDA (B. Rousseau et al.). Molecules from the Minkowski space An approach to building 3D molecular structures (G.Imre et al.).

C. Applied Computations.
Molecular Shape, Dimensions, and Shape Selective Catalysis (G. Tasi et al.). The Fitting and Functional Analysis of a Double Rotor Potential Energy Surface for the R and S enantiomers of 1-chloro-3-floro-isobutane (T.A.K. Kehoe et al.). Comparison of the extent of hydrogen bonding in H2O-H2O and H2O-CH4 systems (C. Kozmutza et al .). Ab initio Calculations on Simple Heterocycles and DNA Base-Pai Triplets (G. Paragi et al.). A conformational analysis of histamine, and its protonated or deprotonated forms: An ab initio study (I.M. Mandity et al.).

D. Peptide and Protein Structures.
The Multidimensional Conformational Analysis for the Backbone Across the Disrotatory Axis at selected side-chain conformers of N-Ac-Homocysteine-NHMe- An ab initio exploratory study (A.R. Sheraly et al.). An ab initio Exploratory Study of the full conformational space of MeCO-L-Threonine-NHMe (M.A. Sahai et al.). Ramachandran backbone potential energy surfaces of aspartic acid and aspartate residues: implications on allosteric sites in receptor-ligand complexations (J.C.P. Koo et al.). Conformational exploration of the tripeptide MeCo-L-Ala-L-Ala-L-Ala-NHME (M.A. Sahai et al.).

E. Molecular Bases of Medicine.
Oxidative stress and free radicals (S.J.K. Jensen). The Effects of Conformation on the Acidity of Ascorbic Acid: A Density Functional Study (J.R. Juhasz et al.). Conformational Analysis on Selected Vitamin E Models (D.H. Setiadi et al.). Computational Approaches to Restriction Endonucleases (M. Fuxreiter et al.). F. Diseases and Drugs.
Molecular Pathomechanism of Alzheimer’s Disease (B. Penke). The Stereochemistry of the Chemical Expression of Darkness (J. Csontos et al.). Endogenous Neurotransmitters as Anti-Amigdaloidic Agents: A Density Functional Investigation of the Interaction between Melatonin and Histidine (L.F. Pisterzi et al.). Reaction Profiling of the MAO-B Catalyzed Oxidative Deamination of Amines in Alzheimer’s Disease (D.M. Gasparro et al.).

G. Beyond the Reality of Research.
Albert Szent-Györgyi and his life (I. Hannus). Bridging the Gap Between Pure Science and the General Public: Comparison of the Informational Exchange for These Extremities in Scientific Awareness (T.A. Pecora et al.). Towards a True Community of Scholars: Undergraduate Research in the Modern University (K. Bartlett).

H. Appendix.