200 ns classical molecular dynamics of PksJ KR2-ACP4 complex

Published: 30 September 2021| Version 1 | DOI: 10.17632/396hfrrpkw.1
Contributor:
Józef Lewandowski

Description

A trajectory from a 200 ns classical molecular dynamics simulations of PksJ ACP4:KR2 complex. The trajectory is stripped from water and ions and contains only frames every 1 ns. The MD simulation was performed using AMBER 20 with ff19SB force field and OPC water model. This is a supporting dataset for Passmore et al. Chem. Sci. 2021 DOI: 10.1039/D1SC03478B

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Steps to reproduce

See Passmore et al. Chem. Sci. 2021 DOI: 10.1039/D1SC03478B

Categories

Polyketide Biosynthesis, Protein Interaction, Molecular Dynamics

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