APTAMD_EXAMPLE_2L5K

Published: 17 September 2024| Version 1 | DOI: 10.17632/hg98523cbs.1
Contributor:
Dimas Suarez

Description

This dataset contains all the input and output files that illustrate an example of the APTAMD protocol for the refinement of 3D structures of aptamer molecules. Note, however, that most of the big MD trajectory mdcrd files are not included. Only 10 out 20 mdcrd files containing the solute coordinates are kept in the 2L5K_MD/5.PRODUCTION folder. In case you wish to recalculate or access to all the trajectory files, please send e-mail to dimas@uniovi.es.

Files

Steps to reproduce

See the example described in https://github.com/dimassuarez/APTAMD .

Institutions

Universidad de Oviedo Facultad de Quimica

Categories

Computational Chemistry

Licence