ForliLab @ForliLab
Molecular Modeling & Drug Design. The lab of Stefano Forli at Dept. of Integrative Structural & Computational Biology @scrippsresearch Home of the AutoDock forlilab.org La Jolla, CA (USA) Joined September 2018-
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Important Update: we've decided to close our Twitter account because the increasing censorship and political controversies do not align with our values. You can continue following us on @ForliLab.bsky.social. We will not post anymore here.
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ForliLab retweeted
Transthyretin’s structural asymmetry & “molecular breathing” drive its misfolding in ATTR—a discovery by Prof. Gabriel Lander (@LanderLab) & Prof. Jeff Kelly, published in @NatureSMB, that could inform new therapies for amyloid diseases. More: ow.ly/xCx850UVbbl
Using atomistic molecular dynamics simulations, we explore how small molecules like PF74 and IP6 impact capsid stability. Our findings reveal that the tilt angle between neighboring hexamers plays a role in modulating stability, with implications for viral disassembly mechanisms.
Excited to announce the publication of our new paper on HIV-1 capsid stability! cell.com/biophysj/fullt… #HIV #MolecularDynamics
ForliLab retweeted
Kudos @ForliLab!!!
#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…
Our pre-print with full method and validation details is also available on ChemRxiv: chemrxiv.org/engage/chemrxi… (4/4)
After almost 3 years of development and validation, we are pleased to announce our newest package in the AutoDock suite, CryoXKit! (2/4)
Are you struggling to model your ligand into x-ray crystallography or cryo-EM density? Trying to dock a novel ligand into a well-studied target but just cannot get the pharmacophore position correct? Running a virtual screening and want to optimize your hit rate? (1/4)
CryoXKit uses ligand density from x-ray crystallography and/or cryo-EM to guide dockings with AutoDock, resulting in better pose prediction and improved virtual screening performance across multiple systems. You can find the new tool now on GitHub: github.com/forlilab/CryoX… (3/4)
Congratulations to Dr. @Batuujin for successfully defending his thesis yesterday! We are so proud of you and your work in our lab and in @WardLab1 . We can only look forward to the amazing science you will continue to do! #otop #sour_zebrafish
ForliLab retweeted
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… ⚛️🧬
Ringtail is available as an open-source package on PyPi, conda-forge, or by downloading and installing source code directly from GitHub (github.com/forlilab/Ringt…). Installation instructions, usage examples, and extensive documentation are available here ringtail.readthedocs.io/en/latest/
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
ForliLab retweeted
AlphaFold2+MD simulations = powerful insights into protein conformational ensembles, but can it capture all experimental structural variations? Great collaborative effort!! @Structure_CP @RRiccabona @OPIGlets @scrippsresearch @DTUtweet #compchem sciencedirect.com/science/articl…
ForliLab retweeted
Mesoscale Explorer molstar.org/me/ Paper out !! Excellent work with @asrmoin @dsgoodsell and @sehnaldavid doi.org/10.1002/pro.51…
Our second years @AllisonBarkdull, @YutingZhan8328, and @Renhao4 received lab coats this weekend! #computationalscientists #whataretheygonnadowithlabcoats
congratulations to Ishan for winning second place for his talk at Scripps' Graduate Research Symposium #IshanFold
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…
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