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. Author manuscript; available in PMC: 2019 Apr 10.
Published in final edited form as: J Chem Inf Model. 2019 Jan 16;59(1):373–385. doi: 10.1021/acs.jcim.8b00583

Table 1.

Time Course of Molecular Events Observed in MD Simulationa

Molecular Events
time AT1R-AngII AT1R-olmesartan
0 ns strong interaction of Phe8AngII-Ile2887.39 strong interaction of alkyl tail of omesartan-Ile2887.39
~200 ns Phe8AngII pulls up Ile2887.39 position of Ile2887.39 remain same, strong interaction with alkyl tail of Omesartan
~400 ns breakage of Val1083.35 Cα-OH-Tyr2927.34 H-bond (TM3-TM7) Val1083.32 Cα-OH-Tyr2927.34 (TM3-TM7) H-bond is consistent
~600 ns breakage of Asn1113.32 N2957.46 H-bond (TM3-TM7) Asn1113.32 N2957.46 H-bond (TM3-TM7) is consistent
~700 opening of intracellular domain for Gprotein binding intracellular domain are closed for Gprotein binding
~1000 ns open intracellular domain with active like conformation closed intracellular domain with inactive conformation
a

All these events are captured and shown in MDS trajectory videos1−4.