Vol. 4 No. 1 (2022)

Dall-E2 generated picture. Prompt was "long chain molecules floating in a matrix of solvent, very dense impressionistic, no text, see into the depths"

Volume four, issue one of the Living Journal of Computational Molecular Science. Articles appear in LiveCoMS as they are published.

DOI: https://doi.org/10.33011/livecoms.4.1

Published: 2022-08-22

Articles

Enhanced Sampling Methods for Molecular Dynamics Simulations [Article v1.0]

Jérôme Hénin, Tony Lelièvre, Michael R. Shirts, Omar Valsson, Lucie Delemotte

1583
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- Article Code Repository
Introduction to In Silico Synthesis of Polymers via PySIMM [Article v1.0]

Alexander G. Demidov, B. Lakshitha A. Perera, Michael E. Fortunato, Sibo Lin, Coray Colina

1561
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- Article Code Repository
A Guide to the Continuous Constant pH Molecular Dynamics Methods in Amber and CHARMM [Article v1.0]

Jack A. Henderson, Ruibin Liu, Julie A. Harris, Yandong Huang, Vinicius Martins de Oliveira, Jana Shen

1563
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- Article Code Repository
Best Practices for Constructing, Preparing, and Evaluating Protein-Ligand Binding Affinity Benchmarks [Article v1.0]

David F. Hahn, Christopher I. Bayly, Melissa L. Boby, Hannah E. Bruce Macdonald, John D. Chodera, Vytautas Gapsys, Antonia S.J.S. Mey, David L. Mobley, Laura Perez Benito, Christina E.M. Schindler, Gary Tresadern, Gregory L. Warren

1497
- PDF
- Article Code Repository