ForliLab

Molecular Modeling & Drug Design. The lab of Stefano Forli at Dept. of Integrative Structural & Computational Biology @scrippsresearch
Home of the AutoDock

[ForliLab @ForliLab]

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.

[Scripps Research @scrippsresearch]

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: https://t.co/5iZXZBYd6G

[ForliLab @ForliLab]

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.

[ForliLab @ForliLab]

Excited to announce the publication of our new paper on HIV-1 capsid stability!  https://t.co/zHIMYNm401 #HIV #MolecularDynamics

[Paolo Governa @paologoverna]

Kudos @ForliLab!!!

[ForliLab @ForliLab]

Our pre-print with full method and validation details is also available on ChemRxiv: https://t.co/Al6eUP6WDA (4/4)

[ForliLab @ForliLab]

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)

[ForliLab @ForliLab]

After almost 3 years of development and validation, we are pleased to announce our newest package in the AutoDock suite, CryoXKit! (2/4)

[ForliLab @ForliLab]

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: https://t.co/NsHOmJvfR8
(3/4)

[ForliLab @ForliLab]

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

[Niccolo’ Bruciaferri @bruciaf1]

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

https://t.co/EJhjQuW2En ⚛️🧬

[ForliLab @ForliLab]

Ringtail is available as an open-source package on PyPi, conda-forge, or by downloading and installing source code directly from GitHub (https://t.co/jW7qYFhdc8). Installation instructions, usage examples, and extensive documentation are available here https://t.co/cn7vswez3E

[ForliLab @ForliLab]

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

[Monica L. Fernández-Quintero @moonii1020]

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 https://t.co/RttQqRD1T7

[ludo @ludovic_autin]

Mesoscale Explorer https://t.co/mCQg0vEaqN Paper out !! Excellent work with @asrmoin @dsgoodsell  and @sehnaldavid

https://t.co/15r1hCfzkm

[ForliLab @ForliLab]

Our second years @AllisonBarkdull, @YutingZhan8328, and @Renhao4 received lab coats this weekend! #computationalscientists #whataretheygonnadowithlabcoats

[ForliLab @ForliLab]

congratulations to Ishan for winning second place for his talk at Scripps' Graduate Research Symposium #IshanFold

[ForliLab @ForliLab]

@bruciaf1 and @Manuco17 had fun representing our lab at the Computational Chemistry GRC in Portland, Maine! 🦞🧪🖥️

[ForliLab @ForliLab]

@AenVampire No, unfortunately

[ForliLab @ForliLab]

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! https://t.co/yqYxpXgTc3