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.

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

Kudos @ForliLab!!!

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

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

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…

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

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

@AenVampire No, unfortunately

@ForliLab Is remote work outside of the USA possible?

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…