Molecular dynamics simulations of an Ago2-RNA complex in different force fields
Research data
Citation
Bartos, Piia,University of Eastern Finland, Kuopio, Finland. Baltrukevich, Hanna,Jagiellonian University in Krakow, Krakow, Poland. , Molecular dynamics simulations of an Ago2-RNA complex in different force fields, 2022, 10.5281/zenodo.6605470.Abstract
This set of simulations contains 2us of Ago2-RNA complex in Amber ff14SB + OL3, ff19SB + OL3 andDesmond OPLS4 force fields. The polarizable force field AMOEBA has two simulation sets of 10*10ns and 2*100ns. The trajectories have been wrapped in the periodic box, centered around the protein atoms and the water molecules have been stripped out to conserve space using cpptraj. The trajectories are presented in Gromacs xtc-format which can be opened with the corresponding pdb file in multiple software tools such as VMD, PyMol or CaverAnalyst. The simulations are based on the crystal structure PDB ID 4W5O, where the missing loops were modeled using the Schrödinger Suite and missing nucleotides added manually.
