The Role of Chemistry in the Evolution of Molecular Medicine

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 recep