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A new method for 3D in silico screening of large virtual combinatorial chemistry spaces is described. The software PharmShape screens millions of individual compounds applying a multi-conformational pharmacophore and shape based approach. Its extension, PharmShapeCC, is capable of screening trillions of compounds from tens of thousands of combinatorial libraries. Key elements of PharmShape and PharmShapeCC...
AbstractThe major role of electrostatic effects in the control of redox potentials in proteins is now widely appreciated. However, the evaluation and conceptualization of the actual electrostatic contributions is far from trivial, and some models still overlook the nature of electrostatic effects in proteins. This commentary considers different contributions to redox potentials of proteins and discusses...
Background: p21 ras is one of the GTP-binding proteins that act as intercellular molecular switches. The GTP-bound form of p21 ras sends a growth-promoting signal that is terminated once the protein is cycled back into its GDP-bound form. The interaction of guanine-nucleotide-exchange factors (GEFs) with p21 ras leads to activation of the protein...
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