Published November 28, 2024
| Version v1
Dataset
Open
Refining ligand poses in RNA/ligand complexes of pharmaceutical relevance: a perspective by QM/MM simulations and NMR measurements
Authors/Creators
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1.
Forschungszentrum Jülich
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2.
Universität Innsbruck
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3.
RWTH Aachen University
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4.
University of Siegen
Description
This directory contains files for the project:
Title: Refining ligand poses in RNA/ligand complexes of pharmaceutical relevance: a perspective by QM/MM simulations and NMR measurements
Authors: Gia Linh Hoang, Manuel Röck, Aldo Tancredi, Thomas Magauer, Davide Mandelli, Jörg B. Schulz, Sybille Krauss, Giulia Rossetti, Martin Tollinger, Paolo Carloni
There are two folders containing input and parameter files of the classical MD simulations with GROMACS and QM/MM simulation with MiMiC, and an input file for NMR Chemical Shifts calculation with ORCA.