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QM/MM linear response method distinguishes ligand affinities for closely related metalloproteins |
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| Authors: | Khandelwal Akash Balaz Stefan |
| Affiliation: | Department of Pharmaceutical Sciences, College of Pharmacy, North Dakota State University, Fargo, North Dakota 58105, USA. |
| Abstract: | |
| Keywords: | affinity prediction conformational sampling free energy of binding Linear Response methods metalloproteins matrix metalloproteinases (MMPs) molecular dynamics QM/MM methods structure‐based drug design zinc coordination |
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