In today’s press conference, we heard from twice Nobel laureate K. Barry Sharpless. Executive Vice President Jamie Williamson asked Sharpless about his inspiration for click chemistry, the impact that it's had and who his great mentors were along the way youtube.com/watch?v=ADhhvK…

Our VS management tool Ringtail officially accepted on JCIM & JCTC Journals ! SMARTS-based substructure search (including 3D location!),PyMol integration, SDF support... Check it out! Shout-out to Jonathan Melamed & Claire Colas for the fearless beta testing! pubs.acs.org/doi/10.1021/ac…

You know Python, RDKit, and want to work in an exciting multidisciplinary environment? We're looking for programmers to design our next-gen molecular modeling tools. Apply here! Research Programmer III recruiting2.ultipro.com/SCR1003TSRI/Jo… Research Programmer IV recruiting2.ultipro.com/SCR1003TSRI/Jo…

Every day I am in awe of international students. Doing a PhD in your native language and home country is hard. Doing it in a non-native language, in a different country and different culture is so much harder. You are not stupid. You are legends.

The ability to perform controllable, reliable simulations based on the fundamental equations of Physics/Chemistry/etc is the key to the success of Machine Learning in Science. To make valuable, nontrivial predictions, we need to be able to put error bars to the output of a

Visualisation of irrational nature of π. Its decimal representation is infinite and non-repeating, distinguishing it sharply from rational numbers, which either terminate or repeat in their decimal form.

Today's the day: PDB no longer has 3-character chemical component IDs for incoming depositions. 1st structure with a 5-character CCD has been deposited. Details at wwPDB: PDB Entries w/Novel Ligands Now Distributed Only in PDBx/mmCIF & PDBML File Formats wwpdb.org/news/news?year…

Check out CosolvKit, great work from Niccolo’ Bruciaferri! 🚀 Customize your cosolvent systems like never before, opening new avenues in protein characterization and exploration. @Forlilab chemrxiv.org/engage/chemrxi… #MolecularDynamics #CosolvKit #compchem #drugdesign

This is the form you have to fill out if you submit a paper to Nature. It's REQUIRED. How did Google DeepMind fill this out and why did @nature send the paper to reviewers with NO code and NO server? This is why people are pissed off with @nature.

Come and join our awesome lab! 🖥️💊🧬

The Computational Chemistry GRC conference was a blast! I had the opportunity to present a poster on our latest work: CosolvKit. Lots of fun, networking and ideas for future collaborations and of course, lobster! 🦞 🧪🖥️

A finally well deserved achievement for the three of them!

Buried under a pile of docking data and not sure where to go next? Ringtail 2 will help you organize, filter, and visualize docking data via an easy-to-use command line tool, or integrated in your #python scripts using the brand new API! #autodockgpu #autodockvina

Check this out! A new toolkit developed by ⁦⁦Niccolo’ Bruciaferri⁩and Forli lab that allows the simulation of wide range of user-defined cosolvents to perform cryptic and allosteric pocket identification and pharmacophore profiling. Congrats team! pubs.acs.org/doi/10.1021/ac…

If you’re interested in fast sampling and flexible and automated creation of cosolvent systems with OpenMM check this out! Huge thanks to the team Jérome Eberhardt Diogo Santos-Martins Manu Llanos Monica L. Fernández-Quintero Johannes R. Loeffler ForliLab pubs.acs.org/doi/10.1021/ac… ⚛️🧬

Check out this amazing tool from our lab! Kudos to @traingrllll and the whole team for the awesome work!

#HighlightOfTheWeek Cosolvent molecular dynamics are an increasingly popular form of MD simulations where small molecule cosolvents are added to the system, helping to identify cryptic and allosteric pockets in proteins. #compchem pubs.acs.org/doi/10.1021/ac…

Hey everyone! Just upgrade my entombs. I’m going to do a giveaway. I was invited to commentate a cool trophy league with Maxtortion in preparation for EW! To enter: Follow me! Subscribe to @maxtortionmtg YouTube Retweet this Link below Will choose winner on Wednesday 8/27/25

news.yale.edu/2025/11/18/dec…