Vol. 3 No. 1 (2021)

Volume three, issue one of the Living Journal of Computational Molecular Science. Articles appear in LiveCoMS in ASAP form as they are prepared for publication, with final versions appearing when the issue is completed.

DOI: https://doi.org/10.33011/livecoms.3.1

Published: 2021-10-26

Articles

Deep Learning for Molecules and Materials

Andrew D. White

1499
How to be a Good Member of a Scientific Software Community [Article v1.0]

Alan Grossfield

1473
- PDF
- Article Code Repository
Interpreting Hydrogen-Deuterium Exchange Experiments with Molecular Simulations: Tutorials and Applications of the HDXer Ensemble Reweighting Software [Article v1.0]

Paul Suhwan Lee, Richard Bradshaw, Fabrizio Marinelli, Kyle Kihn, Ally Smith, Patrick L. Wintrode, Daniel J. Deredge, José D. Faraldo-Gómez, Lucy R. Forrest

1521
- PDF
- Article Code Repository
Kinase Similarity Assessment Pipeline for Off-Target Prediction [Article v1.0]

Talia B. Kimber, Dominique Sydow, Andrea Volkamer

1599
- PDF
- Article Code Repository
Trends in Atomistic Simulation Software Usage [Article v1.0]

Leopold Talirz, Luca M. Ghiringhelli, Berend Smit

1483
- PDF
- Article Code Repository

Vol. 3 No. 1 (2021)

Articles

Deep Learning for Molecules and Materials

How to be a Good Member of a Scientific Software Community [Article v1.0]

Interpreting Hydrogen-Deuterium Exchange Experiments with Molecular Simulations: Tutorials and Applications of the HDXer Ensemble Reweighting Software [Article v1.0]

Kinase Similarity Assessment Pipeline for Off-Target Prediction [Article v1.0]

Trends in Atomistic Simulation Software Usage [Article v1.0]

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