Calculations on the effect of sulfur-substitution on guanine on a DNA oligomer (1)
Posted on 2017-08-11 - 14:58 authored 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.
This collection contains output files and coordinate files (.mdcrd) from the Sander module of AMBER10 for all 4 oligomers.
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
Also included are files giving the structures of the four DNA oligomers obtained using the ptraj option in AMBER10.
The structures are average structures over each 1 ns of a set of of molecular dynamic calculations.
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.
These files were analysed with X3DNA. The output from this analysis is also included.
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Moore, Elaine; XU, YAO (2017). Calculations on the effect of sulfur-substitution on guanine on a DNA oligomer (1). The Open University. Collection. https://doi.org/10.21954/ou.rd.c.3831559.v1
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