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Reposted by Cole Group

livecomsjournal.bsky.social @livecomsjournal.bsky.social · 2d

Here's why we think this is still important today:
livecomsjournal.org/index.php/li...

But we'd love to continue that debate! What do you like about LiveCoMS, what made you publish with us or read an article? Or what can we do better, what is holding you off submitting your first manuscript?

Why LiveCoMS matters | Living Journal of Computational Molecular Science

livecomsjournal.org

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Reposted by Cole Group

livecomsjournal.bsky.social @livecomsjournal.bsky.social · 2d

"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...

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

www.theguardian.com

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livecomsjournal.bsky.social @livecomsjournal.bsky.social · 6d

📢 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 · 8d

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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Free Energy Workshop 2025 @feworkshop.bsky.social · 15d

Save the date, my fellow computational alchemists! The upcoming '26 Workshop on Free Energy Methods in Drug Design will be held in Barcelona, Spain, on May 4-6, 2026. The registration link will be sent soon!

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Cole Group @colegroupncl.bsky.social · 22d

Congrats to @asmaferiel.bsky.social who was part of the winning team for the @mosmedcdt.bsky.social Ideation Training event!

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livecomsjournal.bsky.social @livecomsjournal.bsky.social · 29d

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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Cole Group @colegroupncl.bsky.social · 29d

Registration is now open, deadline 26 Sept! ⬇️

Cole Group @colegroupncl.bsky.social · Aug 29

#CCPBioSim will be running their annual training week of hands-on workshops in basic biomolecular simulation techniques from the 13th-17th October, in Sheffield.

For more details, visit www.ccpbiosim.ac.uk/training2025

The registration link there will open shortly! #compchem

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Cole Group @colegroupncl.bsky.social · Aug 29

#CCPBioSim will be running their annual training week of hands-on workshops in basic biomolecular simulation techniques from the 13th-17th October, in Sheffield.

For more details, visit www.ccpbiosim.ac.uk/training2025

The registration link there will open shortly! #compchem

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Open Free Energy @openfree.energy · Aug 27

Did you know you can use custom force field parameters in OpenFE? Try out this cookbook to learn more! docs.openfree.energy/en/latest/co... #compchem

BespokeFit: Using bespoke force field parameters with OpenFE protocols — OpenFE documentation

docs.openfree.energy

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Matthieu Schapira @mattschap.bsky.social · Aug 12

CACHE 7 is launched with support from the @gatesfoundation.bsky.social and unpublished data from Damian Young at @bcmhouston.bsky.social, Tim Willson @thesgc.bsky.social and Neelagandan Kamaria InSTEM. Design selective PGK2 inhibitors. We'll test them experimentally.
bit.ly/4lnVYOs

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livecomsjournal.bsky.social @livecomsjournal.bsky.social · Aug 14

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 · Aug 11

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

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Cole Group @colegroupncl.bsky.social · Jul 31

Thanks to the students, lecturers and guest speakers who attended the 2025 #CCP5 Summer School over the last two weeks in Newcastle!

We hope you had a good stay, and look forward to reading about the fantastic research you'll do with the methods you've learned! #compchem @cosec-ukri.bsky.social

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Jan H. Jensen @janhjensen.bsky.social · Jul 31

Computing solvation free energies of small molecules with first principles accuracy www.compchemhighlights.org/2025/07/comp... #compchem

Computing solvation free energies of small molecules with first principles accuracy

J. Harry Moore, Daniel J. Cole, and Gábor Csányi (2025) Highlighted by Jan Jensen Local CCSD(T) has made it possible to reach near chemic...

www.compchemhighlights.org

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Jasmin Güven @jjguven.bsky.social · Jul 30

Such a pleasure to have the opportunity to teach at the very summer school I attended as a first-year PhD student 3 years ago 🤩 Thanks to @colegroupncl.bsky.social, @matteodegiacomi.bsky.social & @ppxasjsm.bsky.social for letting me tag along ☺️

Cole Group @colegroupncl.bsky.social · Jul 29

The advanced bio workshop is in full swing now at the #ccp5 summer school, featuring material from ccpbiosim, @openforcefield.org, mdanalysis & @ppxasjsm.bsky.social. Expertly taught by @matteodegiacomi.bsky.social & @jjguven.bsky.social

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Cole Group @colegroupncl.bsky.social · Jul 30

And congratulations to the #CCP5 2025 summer school student talk winner, Akanksha Nawani! Well done to everyone that took part in the talk and poster sessions, the standard was extremely high! #compchem @cosec-ukri.bsky.social

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Cole Group @colegroupncl.bsky.social · Jul 30

Many congratulations to the four #CCP5 2025 summer school poster prize winners, Nga Man Cheng, Gustave Szczepan, Sarah Haggenmueller & Matthew Ludwig! @cosec-ukri.bsky.social #compchem

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Cole Group @colegroupncl.bsky.social · Jul 29

Link to the workshop: github.com/CCPBioSim/CC...

GitHub - CCPBioSim/CCP5_Simulation_of_BioMolecules

Contribute to CCPBioSim/CCP5_Simulation_of_BioMolecules development by creating an account on GitHub.

github.com

Cole Group @colegroupncl.bsky.social · Jul 29

The advanced bio workshop is in full swing now at the #ccp5 summer school, featuring material from ccpbiosim, @openforcefield.org, mdanalysis & @ppxasjsm.bsky.social. Expertly taught by @matteodegiacomi.bsky.social & @jjguven.bsky.social

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Cole Group @colegroupncl.bsky.social · Jul 25

The students did a fantastic job presenting their own posters, and it's been great to see scientific discussions taking place all week. Enjoy the upcoming weekend, and week two! @cosec-ukri.bsky.social

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Cole Group @colegroupncl.bsky.social · Jul 25

As we approach the end of the first week of the 2025 #CCP5 Summer School in Newcastle, here are a few highlights! Students have had in-depth seminars and practical sessions on computational methods, and guest research seminars to illustrate their use in modern research.... #compchem

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Cole Group @colegroupncl.bsky.social · Jul 21

Ioan Magdau starts off the 2025 #CCP5 summer school. Welcome to Newcastle everyone! #compchem

Geographical locations of summer school attendees

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livecomsjournal.bsky.social @livecomsjournal.bsky.social · Jul 12

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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