Quantum Chemical Model of a Lysozyme+Substrate Complex and a Cooperative Process in It |
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Authors: | R M Minyaev |
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Institution: | (1) Scientific Research Institute of Physical and Organic Chemistry, Rostov State University, Rostov-on-Don |
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Abstract: | This paper presents an ab initio (RHF/6-31G** and MP2(full)6-31G**) and density functional (DFT) study of the structure and energetics of formation of an intermolecular complex which is the simplest model of an active center lysozyme with a substrate. The calculated energy of complex formation is 41.4 (RHF), 53.4 (MP2), and 52.7 kcal/mole (DFT). The proton transfer reaction is a concerted reaction having an energy barrier of 41.1 (RHF), 31.6 (MP2), and 25.3 (DFT) kcal/mole. |
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