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Effects of the Nature of Metal Ion,Protein and Substrate on the Catalytic Center in Matrix Metalloproteinase-1: Insights from Multilevel MD,QM/MM and QM Studies |
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| Authors: | Ann Varghese Shobhit S Chaturvedi Bella DiCastri Emerald Mehler Gregg B Fields Tatyana G Karabencheva-Christova |
| Institution: | 1. Department of Chemistry, Michigan Technological University, Houghton, Michigan, 49931 USA;2. Department of Chemical Engineering, Michigan Technological University, Houghton, Michigan, 49931 USA;3. Department of Chemistry and Biochemistry and I-HEALTH, Florida Atlantic University, Jupiter, Florida, 33458 USA |
| Abstract: | |
| Keywords: | catalytic center Zn(II) containing enzymes matrix metalloproteinases molecular dynamics QM/MM calculations |