🔥The 9th Round of Easy Loan, Earn $40 Reward is in progress❗️ ⏰ Promotion Period: January 15th - Feburary 15th, 2025 👉 Register now and check more details at gate.io/campaigns/358

Inspired by the work of these teams and so many others this year: bit.ly/3aah8yR

We've just released the ppc64le build of OpenMM 7.5.1 on Conda Forge for CUDA 10.2! 🐍⚒️ anaconda.org/conda-forge/op…

Incredible new investigation into Russia’s Wagner mercenaries in Libya, by Илья Барабанов & Nader Ibrahim, who got a hold of a Samsung tablet left behind by a fighter for the shady group that exposes its role and even traceable fighter codenames. Wow. bbc.in/3islfKj via BBC News (UK)

Testing Brady Johnston’s new geometry nodes plugin for loading structures and trajectories in blender 🙈it’s amazing!!!

'The UK tax authority has admitted it has no idea how much tax is being evaded by UK residents holding money offshore, after new figures revealed hundreds of billions of pounds was held in tax havens.' ft.com/content/a14162…

ProLIF (v1.0.0) is now available on both pip and conda! A few goodies come with it as well: multiprocessing (enabled by default), a new interaction (van der Waals contact, not active by default) and the ability to save the fingerprint object. Changelog: github.com/chemosim-lab/P…

Delighted to have won a prize for my poster presentation! Massive thank you to the organisers BioExcel CoE for a fantastic week

📢Please RT: Lecturer (Asst Prof) in Computational and Data-Driven Chemistry Newcastle University If you're passionate about research & teaching in #ML, #QSAR etc applied to any of our research themes, apply now to grow our friendly #compchem team! #chemjobs jobs.ncl.ac.uk/s/MCSoBz

Monthly global temperature anomalies, 1880-2021 Source: NASA svs.gsfc.nasa.gov/4975

People are asking me about the origins of and key milestones in the timeline of #bioorthogonal chemistry, so here is a quick summary. 1/n

I've been with Barclays Bank for 43 years. They invest heavily in the fossil fuel industry, so today I applied to switch to a more ethical bank. You can check out alternatives at the link below. Stop funding fossil fuels and switch bank today! Pls RT bank.green/sustainable-ec…

1/ 🚀 BIG NEWS in the world of biology & molecular simulations! The Molecular dynamics simulation (MDS) is about to get a major upgrade. But first, let's talk about what it is and why it matters. #MolecularDynamics #compchem #structuralbiology #protein 👇

“How to curb bias in manuscript assessments.” nature.com/articles/s4155…

Big polluters like Shell make too much profit from #FossilFuels to be trusted to act on climate.  Right now the EU is negotiating a law that would force them to cut their emissions. It’s the law that Shell doesn’t want but the rest of us need. #CSDDD gwitness.org/3ZULtcD

Check out the great thread below by Kovács Dávid Péter on "MACE-OFF23: Transferable Machine Learning Force Fields for Organic Molecules"! I'm very excited about the potential of these models for vacuum, condensed phase and biomolecular modelling ⬇️

📢 Call for registration and talk/poster abstracts is now open for the joint CCPBioSim & MGMS annual conference: Molecular Modelling in Structure-Based Drug Design! 1-3 July 2024, Newcastle University, UK Further details at: ccpbiosim.ac.uk/newcastle2024

📢Passionate about molecular modelling, software engineering and improving force fields? We are recruiting for a 2-year (senior) research associate position in computational chemistry funded by a UKRI Fellowship. Deadline 23rd June. More details below 🧵 jobs.ncl.ac.uk/job/Newcastle-…

Many congratulations to Joshua Horton for 3rd place in the Newcastle University 2024 Open Research Awards for his work with Open Force Field Initiative using open science to design better force fields! And congrats to all the presenters - it's great to see so much open research!

Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein–Ligand Binding Free Energies #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

Tanzania has reduced maternal mortality by 80% over the past years. Thanks to the country’s focus on expanded healthcare access, they are closer to achieving the #SDGs.