Prospects in computational molecular medicine: a millennial mega-project on peptide folding

During the second half of the 20th century, Molecular Computations have reached to a level that can revolutionize chemistry. The next target will be structural biology, which will be followed soon by Molecular Medicine. The present paper outlines where we are at, in this field, at the end of the 20th century, and in what direction the development may take in the new millennium. In view of the gigantic nature of the problem, it is suggested that a suitably designed cooperative Millennial Mega-project might accelerate our schedule. (C) 2000 Elsevier Science B.V. All rights reserved

Hydrogen bonds: relation between lengths and electron densities at bond critical points

The electron densities for a number of molecules with either inter- or intra-molecular hydrogen bonds are analyzed using the theory of atoms in molecules. The levels of theory used include second order Møller Plesset and density functional methods. The molecules investigated ranges from small molecules/ions to an alanine octa-peptide. The hydrogen bond length, BL, varies from 1.15 to 3.01 Å and $\rho_{b}$, the electron density at the bond critical point, spans the interval 0.0033 to 0.168 (au). We find that the data may be represented by the relation $\rho_{b} = A \exp (-B\times {\it BL}$), where A and B are empirical constants. The relation is compared to a similar relation derived from solid state experiments. Since the $\rho_{b}$ values are related to the bond strengths, this general relationship may useful for hydrogen bond studies

Peptide and protein folding

Ab initio peptide folding, and its role in the reductionistic approach towards the understanding of protein folding are discussed from the points of view of past, present and possible future developments. It is believed that after the initial holistic approach, we are now at a new epoch, which will be dominated by reductionism. New quantitative mathematical models will be the result of the reductionistic approach that will lead toward a new, more sophisticated holistic era.Fil: Chasse, Gregory Adam. University of Toronto; CanadáFil: Rodriguez, Ana Maria. Universidad Nacional de San Luis; ArgentinaFil: Mak, Melody L.. University of Toronto; CanadáFil: Deretey, E.. University of Toronto; CanadáFil: Perczel, András. Loránd Eötvös University; HungríaFil: Sosa, Carlos P.. Cray Research Inc.; Estados UnidosFil: Enriz, Ricardo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; ArgentinaFil: Csizmadia, Imre Gyula. University of Toronto; Canad