Zobrazeno 1 - 10
of 26
pro vyhledávání: '"A. M. Treasurywala"'
Autor:
Bernard Linder, Albert K. Beck, Dieter Seebach, Michael Limbach, Albert Eschenmoser, Reinhard Hobi, Adi M. Treasurywala, D. Michael Badine, Walter Prikoszovich
Publikováno v:
Helvetica Chimica Acta. 90:425-471
The N,O-acetal and N,O-ketal derivatives (oxazolidinones) formed from proline, and aldehydes or ketones are well-known today, and they are detectable in reaction mixtures involving proline catalysis, where they have been considered ‘parasitic dead
Publikováno v:
Journal of Computational Chemistry. 17:1142-1151
We present results from the application of two conformational searching methods: genetic algorithms (GA) and direct search methods for finding low energy conformations of organic molecules. GAs are in a class of biologically motivated optimization me
Publikováno v:
Journal of Computational Chemistry. 17:1171-1182
In a continuing effort to provide the computational community with a reference work comparing all of the available conformer searching methods, we have exposed the standard set of small molecules to two commonly used stochastic searching techniques.
Autor:
Jasbir Singh, Mark A. Ator, Adi M. Treasurywala, Swapan Chowdhary, Martin P. Allen, James E. Soloweij, David A. Whipple, Edward P. Jaeger
Publikováno v:
Journal of the American Chemical Society. 118:1669-1676
A genetic algorithms (GA) based strategy is described for the identification or optimization of active leads. This approach does not require the synthesis and evaluation of huge libraries. Instead it involves iterative generations of smaller sample s
Autor:
Carl F. Melius, Edward P. Jaeger, Y. T. Tan, E. Mori, Alan M. Mathiowetz, Adi M. Treasurywala, Richard S. Judson
Publikováno v:
Journal of Computational Chemistry. 16:1405-1419
A genetic algorithm (GA) conformation search method is used to dock a series of flexible molecules into one of three proteins. The proteins examined are thermolysin (tmn), carboxypeptidase A (cpa), and dihydrofolate reductase (dfr). In the latter two
Autor:
Edward P. Jaeger, Madhusudhan R. Gowravaram, Adi M. Treasurywala, Bruce E. Tomczuk, Arup K. Ghose, John J. Wendoloski, Robert C. Wahl, Logan Margaret Elizabeth, Haiyan Wang
Publikováno v:
Journal of the American Chemical Society. 117:4671-4682
Publikováno v:
Journal of Computer-Aided Molecular Design. 9:55-64
A method has been developed that allows one to drive a molecule to conformations of lowest energy given the starting conformation, the identity of the rotatable bonds and the step size. This method has proved useful in our hands in the drug design ar
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 308:191-206
We describe a computational method for docking flexible molecules into protein binding sites. The method uses a genetic algorithm (GA) to search the combined conformation/orientation space of the molecule to find low energy conformations. Several tec
Publikováno v:
Journal of Computational Chemistry. 14:1407-1414
We demonstrate the use of a genetic algorithm (GA) search procedure for finding low-energy conformations of small to medium organic molecules (1-12 rotatable bonds). GAs are in a class of biologically motivated optimization methods that evolve a popu
Publikováno v:
Journal of Computational Chemistry. 14:1050-1065
Several methods are available in the literature for the conformational analysis of small molecules. Each of these methods has some advantages and some disadvantages. Also, each of these methods may be expected to perform better or worse on different