Niccolo’ Bruciaferri
@bruciaf1Ph.D. candidate in the Forli lab at Scripps Research Institute | development of new methods for molecular docking and Molecular Dynamics simulations ⚗️🧬
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Check out this amazing tool from our lab! Kudos to @traingrllll and the whole team for the awesome work!
Check this out! A new toolkit developed by @bruciaf1and 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_toolkit check this out! Huge thanks to the team @je_eberhardt @diogo_stmart @manuco17 @moonii1020 @Joe_r_loeffler @ForliLab pubs.acs.org/doi/10.1021/ac… ⚛️🧬
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
A finally well deserved achievement for the three of them!
The 2024 #NobelPrize laureates in chemistry Demis Hassabis and John Jumper have successfully utilised artificial intelligence to predict the structure of almost all known proteins. In 2020, Hassabis and Jumper presented an AI model called AlphaFold2. With its help, they have…
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! 🦞 🧪🖥️
Come and join our awesome lab! 🖥️💊🧬
Do you know Python and have experience with RDKit? Do you want to work in an exciting and multidisciplinary environment?The AutoDock project is hiring a programmer, apply here! recruiting2.ultipro.com/SCR1003TSRI/Jo…
This is the form you have to fill out if you submit a paper to Nature. It's REQUIRED. How did @GoogleDeepMind 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
Check out CosolvKit, great work from @bruciaf1! 🚀 Customize your cosolvent systems like never before, opening new avenues in protein characterization and exploration. @Forlilab chemrxiv.org/engage/chemrxi… #MolecularDynamics #CosolvKit #compchem #drugdesign
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…
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.
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…
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.
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…
Our VS management tool Ringtail officially accepted on @JCIM_JCTC ! SMARTS-based substructure search (including 3D location!),PyMol integration, SDF support... Check it out! Shout-out to @Jonyyboy_ & @ColasClaire for the fearless beta testing! pubs.acs.org/doi/10.1021/ac…
Take a look at Ringtail, the latest tool of the #AutoDock Suite to simplify the management of small and large virtual screenings! Ringtail converts raw docking results into portable SQLite databases which can be filtered, plotted, exported, etc. chemrxiv.org/engage/chemrxi…
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…
Today I saw the impact that AlphaFold is having on speeding up drug discovery firsthand:
What a year! #AlphaFold has been named as a @PopSci #BestOfWhatsNew winner in the Engineering category. Read more about what earned us a spot on the top 100: dpmd.ai/popsci-2021
What was the best new technology of 2021? Our 34th annual #BestOfWhatsNew awards have the answer. These are the 100 greatest innovations of the year: popsci.com/technology/bes…
Deep-learning algorithms can now predict a protein’s 3D shape from its linear sequence — a huge boon to structural biologists go.nature.com/3kYgOb5
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