Internal Coordinate Mechanics
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Human lipoxygenases (LOX) play important roles in the biosynthesis of leukotrienes which contribute to inflammation in asthma and… Expand Although there is no absolutely precise method for charge determination, QM methods are considered to be sufficiently accurate… Expand A novel series of 1,3-diarylpyrazole derivatives (4–8), analogues to lonazolac, were designed, synthesized, and evaluated for… Expand In the present study, flexible ligand docking and multiple scoring were used to study the binding of long-chain fatty acid (LCFAs… Expand Cytochromes P450 (P450) 2B6 and 3A5 are inactivated by bergamottin (BG). P450 2B6 metabolized BG primarily to M3 and M4 and one… Expand Computational ligand docking and screening is widely employed throughout the pharmaceutical industry to speed up the drug… Expand Large scale discovery of new human genes, gene families and isozymes creates an exciting biomedical opportunity. Advanced… Expand In this paper we show preliminary results concerning the chemical and energetic enrichment of the ICM by means of supernova… Expand Environmental problems are generally regarded as being systemic in nature, yet few systemic management techniques are used in… Expand An efficient algorithm for parallelization of a molecular mechanics program operating in the space of internal coordinates such… Expand