Work

An automated dummy-atom thermodynamic integration workflow for protein disulfide redox energetics in PTM-Psi

Year: 2026

Type: dataset

Abstract: GROMACS files (excluding XTC trajectories) used for "An automated dummy-atom thermodynamic integration workflow for protein disulfide redox energetics in PTM-Psi"

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.22149291

Authors: Mejia Rodriguez, Daniel, Samantray, Suman, Cheung, Margaret Shun, Kim, Hoshin

Institutions: Pacific Northwest National Laboratory, University of Washington

Language: English

Topic: Protein Structure and Dynamics

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: green

Funders: Biological and Environmental Research, Pacific Northwest National Laboratory

Award: G1230889638

OpenAlex ID: W7204530744

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