Titlebook: Rational Drug Design; Donald G. Truhlar,W. Jeffrey Howe,Richard A. Dammk Book 1999 Springer Science+Business Media New York 1999 algorithm

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Regine Bohacek,Colin Mcmartin,Peter Glunz,Daniel H. Richrovers, dies h?ufig mangels einer ausreichenden Kenntnis aller wesentlichen, zu be- rücksichtigenden Fakten. Diesen Mangel soll das vorliegende Buch zu mindern 978-3-519-03057-7978-3-322-92735-4Series ISSN 1615-3766

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Tom Dardention eines energetischen Erntefaktors miteinander verglichen. Die Speicher- und Transportm?glichkeiten und - hiermit eng verbunden - die Handlungsspielr?ume rationellen Umgangs mit den diversen Formen der Energ978-3-658-00500-9978-3-658-00501-6

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David Rogerstion eines energetischen Erntefaktors miteinander verglichen. Die Speicher- und Transportm?glichkeiten und - hiermit eng verbunden - die Handlungsspielr?ume rationellen Umgangs mit den diversen Formen der Energ978-3-658-00500-9978-3-658-00501-6

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Growmol, A De novo Computer Program, and its Application to Thermolysin and Pepsin: Results of the Drogram called GrowMol(2, 3), which generates organic structures that are both spatially and chemically complementary to the target binding site. By “growing ” molecules an atom at a time to fill the various nooks and crannies of a binding site, GrowMol can generate structures with exquisite compleme

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Deducing Objective Site Models by Mixed Integer Programmingcule can fit has a calculated binding affinity that agrees with experiment. Thus each of the different binding modes of each molecule is some sort of constraint on the geometry and energetic features of the site model. Here we show how to unite the geometric and energetic constraints of the many dif

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Molecular Dynamics Information Extractionom . and .. For DNA, its flagship program dials_and_windows_dna serves as a front end for passing coordinates to the. (Lavery and Sklenar, 1996) program. Complete helicoidal parameters are presented as time series. For proteins, a variety of torsional parameters will be analyzed and presented as gra

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Applications of Distributed Computing to Conformational Searchesom all low-energy conformations of molecules that are inactive. If such an arrangement is found, this putative pharmacophore can be used to test other compounds of unknown activity. The second application of distributed computing is to find the lowest-energy conformation (e.g. the global minimum) fo