Computational Approach for Molecular Design Using Free Energy Contribution Analysis

摘要

This study developed an efficient computational approach for a molecular design called self-environmental control (SEC) analysis. By analyzing the free-energy contributions (FECs) of the atoms using the quantum mechanical/molecular mechanical (QM/MM) method, the SEC approach obtained the important atomic sites at which the external electrostatic fields could be controlled by the surrounding molecules. This model was applied on the acylation reaction in the hydrated complex between β-lactamase (a compound secreted by bacteria) and cefalotin (an antibiotic).