Michael Ramek

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The potential energy surface of the neutral form ofγ-aminobutyric acid was investigated by means of ab-initio 4-31 G SCF calculations. Geometries, energies, and selected wave numbers of all 62 symmetry unique local minima are reported. Intramolecular interactions and all reactions, which involve the intramolecular hydrogen bond, are discussed and compared(More)
The activity of a biological compound is dependent both on specific binding to a target receptor and its ADME (Absorption, Distribution, Metabolism, Excretion) properties. A challenge to predict biological activity is to consider both contributions simultaneously in deriving quantitative models. We present a novel approach to derive QSAR models combining(More)
This study elucidates the role of the protein structure in the catalysis of β-diketone cleavage at the three-histidine metal center of diketone cleaving enzyme (Dke1) by computational methods in correlation with kinetic and mutational analyses. Molecular dynamics simulations, using quantum mechanically deduced parameters for the nonheme Fe(II) cofactor,(More)
2-Methylindole-3-acetic acid (2-Me-IAA) is a known auxin, but its 2-ethyl homologue has been considered inactive. Here we show that the compound previously bioassayed as ‘2-ethylindole-3-acetic acid’ (2-Et-IAA) was, in fact, 3-(3-methylindol-2-yl)propionic acid. The proper 2-Et-IAA and its 2-(n-propyl) homologue (2-Pr-IAA) are prepared, unambiguously(More)
The potential energy surface of 1-H-pyrrolo[3,2-b]pyridine-3-yl acetic acid has been investigated via RIIF/6-31G* calculations. The stationary points and reaction paths for syn orientation of the COOH group were determined and are compared with those of the derivatives of 3-indole acetic acid, which act as plant growth hormones.(More)
The potential energy surfaces of variousω-amino acids,ω-hydroxy acids, andω-amino alcohols have been investigated by ab-initio RHF calculations in the recent years. In order to find a common scheme for these molecules an energy function was developed, in which the energy is defined as a function of only those dihedral angles that are essential for the(More)
Detailed structural properties of physiological bis(amino acidato)copper(II) complexes are generally unknown in solutions. This paper examines how stereochemical differences between the essential amino acid l-threonine and its diastereomer l-allo-threonine, which is rarely present in nature, may affect relative stabilities of bis(l-threoninato)copper(II)(More)
Beppu and Ninomiya developed a routine for diagonalization of dense, real-symmetric matrices. They named it HQRII and described it to be a very fast program suitable in quantum chemical calculations (Beppu & Ninomiya, 1982); they aIso gave a source listing of the program. This source listing is incorrect, because a variable “M” is used but never(More)