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livecomsjournal.bsky.social

@livecomsjournal.bsky.social
108 followers 10 following 29 posts

The Living Journal of Computational Molecular Science (LiveCoMS) provides a peer-reviewed home for computational molecular science papers that can and should be updated. livecomsjournal.org

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livecomsjournal.bsky.social @livecomsjournal.bsky.social · 27/04/2026
We wrote a response to a recent @science.org news article "NIH’s proposed caps on open-access publishing fees roil scientific community", in which we highlight the importance of community-run journals. Sadly our letter was rejected, but you can read it here: livecomsjournal.org/index.php/li...
livecomsjournal.org
What the publishers of Science don't want you see! | Living Journal of Computational Molecular Science
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livecomsjournal.bsky.social @livecomsjournal.bsky.social · 29/01/2026
The first article of volume 7 is out now! Learn how to simulate molecular dynamics in electronic excited states, beyond the Born-Oppenheimer approximation, with this best practices article by Prlj et al on nonadiabatic dynamics! #compchem doi.org/10.33011/liv...
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livecomsjournal.bsky.social @livecomsjournal.bsky.social · 15/01/2026
Interested in simulating modified nucleic acids? The latest tutorial article by Galindo-Murillo et al details the steps needed to parameterize and run the simulations in the AMBER ecosystem with modXNA! #compchem doi.org/10.33011/liv...
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livecomsjournal.bsky.social @livecomsjournal.bsky.social · 21/11/2025
The latest article in our Lessons Learned category is out now! "The Journey of Data: Lessons Learned in Modeling Kinase Affinity, Selectivity, and Resistance" by López-Ríos de Castro et al helps guide the development of platforms for structure-enabled ML for drug discovery: doi.org/10.33011/liv...
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Open Force Field @openforcefield.org · 28/10/2025
Chapin Cavendar's paper, Structure-Based Experimental Datasets for Benchmarking Protein Simulation Force Fields, is out now in LiveCoMS. Read it for a detailed look at the great work he has been doing toward an OpenFF protein force field, and stay tuned! livecomsjournal.org/index.php/li...
livecomsjournal.org
Structure-Based Experimental Datasets for Benchmarking Protein Simulation Force Fields [Article v1.0] | Living Journal of Computational Molecular Science
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livecomsjournal.bsky.social @livecomsjournal.bsky.social · 28/10/2025
In the latest @livecomsjournal.bsky.social perpetual review, Cavender et al overview NMR and crystallographic experimental datasets that can be used to benchmark protein force fields, including best practices for setup and analysis of simulations!: livecomsjournal.org/index.php/li... #compchem
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livecomsjournal.bsky.social @livecomsjournal.bsky.social · 06/10/2025
"Scientists are well aware that they seem to be getting a bad deal." www.theguardian.com/science/2017... 8 years ago, in response to this article, we wrote about the need for LiveCoMS, a diamond open access journal with no charge for submissions or for libraries: livecomsjournal.org/index.php/li...
theguardian.com
Is the staggeringly profitable business of scientific publishing bad for science?
The long read: It is an industry like no other, with profit margins to rival Google – and it was created by one of Britain’s most notorious tycoons: Robert Maxwell
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livecomsjournal.bsky.social @livecomsjournal.bsky.social · 02/10/2025
📢 New software tutorial alert! Gravelle et al introduce a suite of tutorials for new users of the LAMMPS simulation package, including molecular simulation basics, reactive force fields, GCMC and enhanced sampling #compchem doi.org/10.33011/liv...
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livecomsjournal.bsky.social @livecomsjournal.bsky.social · 30/09/2025
Interested in biomolecular simulation? The latest article by Lier et al describes advanced tutorials for the GROMOS software, including free energy calculations, enhanced sampling and neural network potentials with SchNetPack! #compchem livecomsjournal.org/index.php/li...
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livecomsjournal.bsky.social @livecomsjournal.bsky.social · 09/09/2025
The latest @livecomsjournal.bsky.social tutorial "Molecular Dynamics: From Basics to Application" by Vollmers, Chen et al is out now! doi.org/10.33011/liv... It includes comprehensive MD tutorials in GROMACS, covering forcefields, thermodynamic ensembles, long-range electrostatics and much more!
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livecomsjournal.bsky.social @livecomsjournal.bsky.social · 14/08/2025
Interested in solvation free energies of small molecules and proteins? The latest @livecomsjournal.bsky.social tutorial by Egger-Hoerschinger et al provides a guide to quantifying hydration thermodynamics using Grid Inhomogeneous Solvation Theory (GIST): doi.org/10.33011/liv... #compchem
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livecomsjournal.bsky.social @livecomsjournal.bsky.social · 11/08/2025
Our latest Best Practices article "Developing Monte Carlo Methodologies in Molecular Simulations" is out now and describes how to derive acceptance probabilities for a variety of Monte Carlo moves: doi.org/10.33011/liv... #compchem
Table of contents figure
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livecomsjournal.bsky.social @livecomsjournal.bsky.social · 12/07/2025
Interested in enhanced sampling for molecular dynamics simulations? Check out the latest LiveCoMS tutorial on Running Gaussian-accelerated Molecular Dynamics Simulations in NAMD: livecomsjournal.org/index.php/li... #compchem
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Justin Lemkul @justinlemkulvt.bsky.social · 12/07/2025
Happy to announce our latest article, a tutorial on running Gaussian-accelerated MD simulations in NAMD. Tour de force work by @hmmichel.bsky.social with @mdpoleto.bsky.social that unifies theory and practice in one place! livecomsjournal.org/index.php/li...
livecomsjournal.org
Running Gaussian-accelerated Molecular Dynamics Simulations in NAMD [Article v1.0] | Living Journal of Computational Molecular Science
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Aron ⇋ e⁻ @aronwalsh.github.io · 21/06/2025
In the London heat, dreaming of a chemistry journal where articles evolve (living, versionable, open). Has anyone tried F1000? I am curious what the experience is like #OpenScience #ChemSky
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livecomsjournal.bsky.social @livecomsjournal.bsky.social · 25/03/2025
Do LiveCoMS articles make a mark? Check out our new blog post on our download & viewing statistics. We’re excited to see LiveCoMS is having an impact and large numbers of people find our work valuable! livecomsjournal.org/index.php/li...
LiveCoMS monthly PDF downloads from our current hosting site, where we moved in late 2021
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livecomsjournal.bsky.social @livecomsjournal.bsky.social · 30/01/2025
The Living Journal of Computational Molecular Science (LiveCoMS) is on BlueSky! Check out our recent blog post on why @livecomsjournal.bsky.social matters to find out more about us: livecomsjournal.org/index.php/li... #compchem #chemsky
livecomsjournal.org
Why LiveCoMS matters | Living Journal of Computational Molecular Science
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