RNA structural dynamics as captured by molecular simulations: a comprehensive overview

J Sponer, G Bussi, M Krepl, P Banáš, S Bottaro… - Chemical …, 2018 - ACS Publications
With both catalytic and genetic functions, ribonucleic acid (RNA) is perhaps the most
pluripotent chemical species in molecular biology, and its functions are intimately linked to …

Molecular dynamics simulation of nucleic acids

TE Cheatham III, PA Kollman - Annual review of physical …, 2000 - annualreviews.org
We review molecular dynamics simulations of nucleic acids, including those completed from
1995 to 2000, with a focus on the applications and results rather than the methods. After the …

3DNA: a software package for the analysis, rebuilding and visualization of three‐dimensional nucleic acid structures

XJ Lu, WK Olson - Nucleic acids research, 2003 - academic.oup.com
We present a comprehensive software package, 3DNA, for the analysis, reconstruction and
visualization of three‐dimensional nucleic acid structures. Starting from a coordinate file in …

Hydration structure of a collagen peptide

J Bella, B Brodsky, HM Berman - Structure, 1995 - cell.com
Background: The collagen triple helix is a unique protein motif defined by the supercoiling of
three polypeptide chains in a polyproline II conformation. It is a major domain of all collagen …

The crystal structure of a parallel-stranded guanine tetraplex at 0.95 Å resolution

K Phillips, Z Dauter, AIH Murchie, DMJ Lilley… - Journal of molecular …, 1997 - Elsevier
In both DNA and RNA, stretches of guanine bases can form stable four-stranded helices in
the presence of sodium or potassium ions. Sequences with a propensity to form guanine …

Structure and formation of Z-DNA and Z-RNA

JB Krall, PJ Nichols, MA Henen, Q Vicens, B Vögeli - Molecules, 2023 - mdpi.com
Despite structural differences between the right-handed conformations of A-RNA and B-
DNA, both nucleic acids adopt very similar, left-handed Z-conformations. In contrast to their …

Structural basis of transcription activation: the CAP-αCTD-DNA complex

B Benoff, H Yang, CL Lawson, G Parkinson, J Liu… - Science, 2002 - science.org
The Escherichia coli catabolite activator protein (CAP) activates transcription at P lac, P gal,
and other promoters through interactions with the RNA polymerase α subunit carboxyl …

Molecular dynamics simulations highlight the structural differences among DNA: DNA, RNA: RNA, and DNA: RNA hybrid duplexes

TE Cheatham, PA Kollman - Journal of the American Chemical …, 1997 - ACS Publications
Nanosecond length simulations applying the particle mesh Ewald method within AMBER 4.1
on canonical A-form and B-form geometries of d [CCAACGTTGG] 2, r [CCAACGUUGG] 2 …

Hydration of the phosphate group in double-helical DNA

B Schneider, K Patel, HM Berman - Biophysical journal, 1998 - cell.com
Water distributions around phosphate groups in 59 B-, A-, and Z-DNA crystal structures were
analyzed. It is shown that the waters are concentrated in six hydration sites per phosphate …

RNA Hydration:  A Detailed Look,

M Egli, S Portmann, N Usman - Biochemistry, 1996 - ACS Publications
The crystal structure of the RNA duplex [r (CCCCGGGG)] 2 has been refined to 1.46 Å
resolution with room temperature synchrotron diffraction data. This represents the highest …