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DOE OSTI · 1650650

SARS-CoV2 Protein-Ligand Simulation Dataset: Layer 1 (Simulation Initial Conditions and Parameters)

Smith, Micholas Dean·Rogers, David M·Vermaas, Josh·Smith, Jeremy C
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Abstract

A set of 24 protein structures/complexes from the SARS CoV-2 proteome and inputs prepared for simulation using the CHARMM36m forcefield in PDB and gromacs formats. Each system contains a pdb and gromacs top and related input files necessary for running a temperature replica-exchange simulation. In addition, we also include: charmm PSF files (generated from the gromacs topology), a list of temperatures at which replica-exchange simulations were done (tempRamp), example gromacs run input mdp files, and initial minimized structures where available (minimized.pdb).

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60 APPLIED LIFE SCIENCES99 GENERAL AND MISCELLANEOUScoronavirusgromacsmolecular dynamicsproteinSARS CoV-2simulation

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Smith, Micholas Dean, Rogers, David M, Vermaas, Josh, Smith, Jeremy C. 2021-01-20. SARS-CoV2 Protein-Ligand Simulation Dataset: Layer 1 (Simulation Initial Conditions and Parameters). https://doi.org/10.13139/olcf%2F1650650

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