All-atom molecular dynamics simulations of Synechocystis halorhodopsin (SyHR)
Dataset en
Authors
RA
Roman Astashkin
KK
Kirill Kovalev
SB
Sergey Bukhdruker
Abstract
1 min read
The trajectories of all-atom MD simulations of: 1) Cl--bound SyHR in the ground (GR) state (SyHR_monomer_GR_POPC_CHARMM36_200ns) 2) Cl--bound SyHR in the K state (SyHR_monomer_K_POPC_CHARMM36_200ns) in the monomeric form in a POPC bilayer. 3) SO42--bound SyHR in the GR state (SyHR_trimer_GR_POPC_CHARMM36_500ns) in the trimeric form in a POPC bilayer. Simulations have been performed using the CHARMM36 force field, running with the GROMACS 2022 package.
Roman Astashkin, Kirill Kovalev, Sergey Bukhdruker, S. Vaganova, Alexander Kuzmin, Alexey Alekseev, Taras Balandin, Dmitrii Zabelskii, Ivan Gushchin, Antoine Royant, D. Volkov, Gleb Bourenkov, Eugene V Koonin, Martin Engelhard, Ernst Bamberg, Valentin Gordeliy
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