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...

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...

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...

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...

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...

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

"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

theguardian.com

📢 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...

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...

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!

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

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

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

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...

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

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...

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