Ground state sampled during RDC restrained Replica-averaged Metadynamics (RAM) simulations of the HIV-1 TAR complexed with cyclic peptide mimetic of Tat

Structure of a low-population binding intermediate in protein-RNA recognition.

Apical region (29-mer) of the HIV-1 TAR RNA element

in vitro transcription vector pT7-Fluc(deltai)

Starting structure for the Replica-Averaged-Metadynamics (RAM) simulation

2.0 uM [U-99% 13C; U-99% 15N] Apical region (29-mer) of the HIV-1 TAR RNA element, 2.0 uM [U-99% 13C; U-99% 15N] Cyclic peptide mimetic of HIV-1 Tat, 17 mg/mL Pf1 phage, 100% D2O

Schwieters, Kuszewski, Tjandra and Clore

Cyclic peptide mimetic of HIV-1 Tat/RNA Complex

TAR:Tat complex, RAM simulations, Residual dipolar couplings, ground state, viral protein