Calculations on the effect of sulfur-substitution on guanine on a DNA oligomer (1)

Published on 2017-08-11T14:58:38Z (GMT) by Elaine Moore
Computer output from molecular dynamics calculations (AMBER) on a 13-mer DNA oligomer, with and without a G:T mismatch and/or S-substituted guanine.<div><br></div><div>This collection contains output files and coordinate files (.mdcrd) from the Sander module of AMBER10 for all 4 oligomers. </div><div><div><br></div><div>The authors would like to acknowledge the use of the EPSRC UK National Service for Computational Chemistry Software (NSCCS) at Imperial College London in carrying out this work. Grant CHEM449</div></div><div><br></div><div>Also included are files giving the structures of the four DNA oligomers obtained using the ptraj option in AMBER10.</div><div><div><br></div><div>The structures are average structures over each 1 ns of a set of of molecular dynamic calculations. <br><div><br></div><div>The files are .pdb. These can be read as text files but are designed to be used with a visualiser such as Discovery Studio Viewer.</div></div><div><br></div><div>These files were analysed with X3DNA. The output from this analysis is also included.</div><div><br></div></div>

Cite this collection

Moore, Elaine; XU, YAO (2017): Calculations on the effect of sulfur-substitution on guanine on a DNA oligomer (1). figshare.

https://doi.org/10.21954/ou.rd.c.3831559.v1

Retrieved: 16:35, Aug 22, 2017 (GMT)