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Potency- and Selectivity-Enhancing Mutations of Conotoxins for Nicotinic Acetylcholine Receptors Can Be Predicted Using Accurate Free-Energy Calculations.
Katz D, DiMattia MA, Sindhikara D, Li H, Abraham N, Leffler AE. Katz D, et al. Mar Drugs. 2021 Jun 25;19(7):367. doi: 10.3390/md19070367. Mar Drugs. 2021. PMID: 34202022 Free PMC article.
This is significantly better than the widely used molecular mechanics-generalized born/surface area (MM-GB/SA) method, which gives an RMSE of 1.96 0.24 kcal/mol and an R(2) of 0.06 on the same test set. Next, we demonstrate that FEP accurately classifies alpha3beta2 nACh …
This is significantly better than the widely used molecular mechanics-generalized born/surface area (MM-GB/SA) method, which gives an …
14 results