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Article

A computational approach to enzyme design: predicting ω-aminotransferase catalytic activity using docking and MM-GBSA scoring.

Journal of chemical information and modeling - 25 Aug 2014

Sirin Sarah, Kumar Rajesh, Martinez Carlos, Karmilowicz Michael J, Ghosh Preeyantee, Abramov Yuriy A, Martin Van, Sherman Woody

Abstract excerpt

Enzyme design is an important area of ongoing research with a broad range of applications in protein therapeutics, biocatalysis, bioengineering, and other biomedical areas; however, significant challenges exist in the design of enzymes to catalyze specific reactions of interest. Here, we develop a computational protocol using an approach that combines molecular dynamics, docking, and MM-GBSA scoring to predict...

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PMID: 25005922
DOI: 10.1021/ci5002185

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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