A quantum mechanical computational study of primary and secondary isotope effects upon H-bond deuteration is presented.
COBISS.SI-ID: 3008282
In an ongoing effort to alleviate this problem a series of novel 4-substituted trinems was designed and synthesized. Significant in vitro inhibitory activity was measured againstthe bacterial -lactamases of class C and additionally against class A. The lead compound LK-157 was shown to be a potent mechanism-based inactivator.
COBISS.SI-ID: 3759642
In this work a simple model of mutational modification of genomic material is presented. It refers to elongation and shortening of tandem repeats. We constructed a simple model based on a master equation which enabled us to use a matrix algebra and computer simulation in order to determine the parameters defining the model of mutational dynamics. The approach is important because it reveals the quantitative aspects of the tandem repeat modification. These processes contribute a significant part of genomic modifications.
COBISS.SI-ID: 3238170
In this article we use reliable state of the art simulation approaches to examine various contibutions to enzyme catalysis. We start by demonstrating that we are able to simulate any of the proposed catalytic mechanisms using the empirical valence bond (EVB) potential energy surfaces, the dispersed polaron model and the quantized classical path approach, as well as the approximate vibronic method. We considered the lipoxygenase reaction, and to lesser extent other enzymes, for specific demonstration. We reproduced the large kinetic isotope effect.
COBISS.SI-ID: 3521050
Chloroethylene oxide, an ultimate carcinogen of vinyl chloride, reacts with DNA giving rise to 7-(2-oxyethyl)guanine adduct in a nearly quantitative yield. We also performed a series of ab initio and density functional theory simulations. Effects of hydration were considered in the framework of solvent reaction field and Langevin dipoles implicit solvation models. In silico activation free energies are in a good agreement with the experimental value.
COBISS.SI-ID: 3464218