Living Journal of Computational Molecular Science

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2024-02-19

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Current Issue

Vol. 5 No. 1 (2023)

cartoon representation of ethanol in a nanostructured pore

Volume five, issue one of the Living Journal of Computational Molecular Science. Articles appear in LiveCoMS as they are published. Cover image by Ben Coscia.

Published: 2023-04-10

Articles

An Introductory Tutorial to the SEEKR2 (Simulation Enabled Estimation of Kinetic Rates v. 2) Multiscale Milestoning Software [Article v1.0]

Anupam Anand Ojha, Lane William Votapka, Gary Alexander Huber, Shang Gao, Rommie Elizabeth Amaro

2359
- PDF
- Article Code Repository
A Suite of Tutorials for the WESTPA 2.0 Rare-Events Sampling Software [Article v2.0]

Anthony T. Bogetti, Jeremy M. G. Leung, John D. Russo, She Zhang, Jeff P. Thompson, Ali S. Saglam, Dhiman Ray, Barmak Mostofian, A. J. Pratt, Rhea C. Abraham, Page O. Harrison, Max Dudek, Paul A. Torrillo, Alex J. DeGrave, Upendra Adhikari, James R. Faeder, Ioan Andricioaei, Joshua L. Adelman, Matthew C. Zwier, David N. LeBard, Daniel M. Zuckerman, Lillian T. Chong

1655
- PDF
- Article Code Repository
A Suite of Tutorials for the BioSimSpace Framework for Interoperable Biomolecular Simulation [Article v1.0]

Lester O. Hedges, Sofia Bariami, Matthew Burman, Finlay Clark, Benjamin P. Cossins, Adele Hardie, Anna M. Herz, Dominykas Lukauskis, Antonia S. J. S. Mey, Julien Michel, Jenke Scheen, Miroslav Suruzhon, Christopher J. Woods, Zhiyi Wu

2375
- PDF
- Article Code Repository
Computing Absolute Binding Affinities by Streamlined Alchemical Free Energy Perturbation (SAFEP) [Article v1.0]

Ezry Santiago-McRae, Mina Ebrahimi, Jesse W. Sandberg, Grace Brannigan, Jérôme Hénin

2067
- PDF
- Article Code Repository

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