TY  - JOUR
AU  - Do, Trang N.
AU  - Ippoliti, Emiliano
AU  - Carloni, Paolo
AU  - Varani, Gabriele
AU  - Parrinello, Michele
TI  - Counterion Redistribution upon Binding of a Tat-Protein Mimic to HIV-1 TAR RNA
JO  - Journal of chemical theory and computation
VL  - 8
IS  - 2
SN  - 1549-9626
CY  - Washington, DC
PB  - American Chemical Society (ACS)
M1  - FZJ-2015-03606
SP  - 688 - 694
PY  - 2012
AB  - Binding of proteins and small molecules to RNA involves many electrostatic interactions, which may alter the distribution of ions around the RNA molecule. Here, we use molecular dynamics simulations to investigate how binding of a cyclic peptide mimic of the HIV-1 Tat protein affects the ionic distribution around the HIV-1 TAR RNA element. The calculations reproduce the structural properties observed in NMR studies of TAR and its complex. They also provide insight into the rearrangement of counterions during the molecular recognition events leading to the formation of the protein/RNA complex
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000300141600030
DO  - DOI:10.1021/ct2005769
UR  - https://juser.fz-juelich.de/record/201301
ER  -