Catalytic mechanism of HIV-1 RNase H

Duerr,S.L; Bohuszewicz, O.M; Suardiaz, R.; Jambrina, P.G.;Peter,C.; Shao, Y; Rosta, E. DOI: 10.26434/chemrxiv.8224538

Drag the slider or click in the plot to adjust the value of the reaction coordinate Qep = Qe + Qp

Interactive Figure 1. Free energy profile of the reaction of HIV-1 RNase H from string calculations and snapshots from QM/MM dynamics at the DFT/B3LYP level with 6-31+G(d) basisset. Simulations were performed using CHARMM/Q-Chem with full electrostatic embedding. For every window 6.4ps of dynamics were sampled. For more information refer to methods section of paper.
Reactant state (RS), Proton abstraction (PA), Transition state 1 (TS1), Intermediate state (INT), Transition state (TS2), Product state (PS)