Titlebook: Crystallographic and Modeling Methods in Molecular Design; Charles E. Bugg,Steven E. Ealick Book 1990 Springer-Verlag New York, Inc. 1990

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,Structural Studies of Elastase-Inhibitor Complexes with ?-Lactams,It is a progressively degenerative disease for which there is no effective therapy at present. Human neutrophil elastase (HNE) is a serine protease which is stored in the azurophilic granules of neutrophils, and which has broad specificity for small aliphatic groups at the P. position of substrates

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Design of Purine Nucleoside Phosphorylase Inhibitors Using X-Ray Crystallography,se-1-phosphate (1–4). Although equilibrium favors the synthesis of nucleosides, the biological function of PNP is to liberate purine bases through the purine salvage pathway. PNP has been isolated from a variety of sources including human erythrocytes, bovine spleen, chicken liver, rabbit erythrocyt

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The Potential Role of Solvation in the Dihydrofolate Reductase Species Selectivity of Trimethoprim,folate reductase (DHFR) (Hitchings, 1983). DHFR catalyzes the NADPH-dependent reduction of dihydrofolate to tetrahydrofolate. The latter substance is important to the biosynthesis of purines, pyrimidines and several of the amino acids and is therefore necessary for normal cell function (Blakley, 198

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Stability of Folded Conformations by Computer Simulation: Methods and Some Applications,omolecules. Molecular motion is modeled with classical mechanics, using a simple forcefield in which the potential energy is calculated as a sum of terms each of which depends on the coordinates of only a few atoms. Solvation is represented most accurately by including in the sample sufficient solve

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The Use of Molecular Dynamics and Free Energy Perturbation Approaches in Simulating the Properties of molecular dynamics in NMR structural refinement, in understanding loop motion and catalytic activity of mutants in triose phosphate isomerase and in the application of free energy perturbation methods in protein design, site-specific mutagenesis and in thermal stability.

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Molecular Recognition of DNA Minor Groove Binding Drugs,A dodecamers has been solved and refined by single crystal X-ray diffraction analysis. In these complexes, the drug molecules bind to the central AT segment (4–6 base pairs long) in the narrow minor groove of the dodecamer B-DNA double helix. The stabilizing forces between the drugs and DNAs are pro

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Structural and Computational Studies of Anticonvulsants: A Search for Correlation Between Moleculartient may suffer from more than one form of epilepsy. In addition, not all anticonvulsant drugs are effective against all types of seizure. There are two main classes of epileptic seizure, partial and generalized. These two classes of seizure are initiated differently: partial seizures begin at a lo

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