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A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid.

artículo científico publicado en 2007

A quantum mechanics/molecular mechanics study of the protein-ligand interaction for inhibitors of HIV-1 integrase

scientific article published on 01 January 2007

Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues

scientific article published on 13 March 2007

Computational design of biological catalysts.

artículo científico publicado en 2008

Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenase

artículo científico publicado en 2005

Mechanism and plasticity of isochorismate pyruvate lyase: a computational study

artículo científico publicado en 2009

Predicting an improvement of secondary catalytic activity of promiscuous isochorismate pyruvate lyase by computational design.

artículo científico publicado en 2008

Preorganization and reorganization as related factors in enzyme catalysis: the chorismate mutase case

artículo científico publicado en 2003

Stereoselectivity behavior of the AZ28 antibody catalyzed oxy-Cope rearrangement

scientific article published on 01 January 2006

Theoretical study of catalytic efficiency of a Diels-Alderase catalytic antibody: an indirect effect produced during the maturation process

scientific article published on 01 January 2008

Towards a rational design of antibody catalysts through computational chemistry

artículo científico publicado en 2005

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