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Towards quantum-based modeling of enzymatic reaction pathways: Application to the acetylholinesterase catalysis

โœ Scribed by Polyakov, Igor V.; Grigorenko, Bella L.; Moskovsky, Alexander A.; Pentkovski, Vladimir M.; Nemukhin, Alexander V.


Book ID
118744962
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
525 KB
Volume
556
Category
Article
ISSN
0009-2614

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## Abstract The development and application of ACE, a program that predicts the stereochemical outcome of asymmetric reactions is presented. As major implementations, ACE includes a genetic algorithm to carry out an efficient global conformational search combined with a conjugate gradient minimizat