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Thus, as advocated by the D E Shaw group that longer simulation offers improved results to identify the global minima 75 , the best optimal binding conformation of mh-Tyr with selected flavonoids (C3G, EC, and CH) and positive control (ARB inhibitor) was studied for complex stability and molecular contact profiling as a function of 100 ns MD simulation under explicit solvent using Desmond v5.6 49 modules of Schrdinger suite 2018-4 50

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10.1007/s43440-024-00629-x 68 WangY.LinL.LiuY.-L

2020 Academic Press:1338 46

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