ForliLab
@ForliLab
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Molecular Modeling & Drug Design. The lab of Stefano Forli at Dept. of Integrative Structural & Computational Biology @scrippsresearch Home of the AutoDock
La Jolla, CA (USA)
Joined September 2018
RT @scrippsresearch: Transthyretin’s structural asymmetry & “molecular breathing” drive its misfolding in ATTR—a discovery by Prof. Gabriel….
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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.
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Excited to announce the publication of our new paper on HIV-1 capsid stability! #HIV #MolecularDynamics.
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Our pre-print with full method and validation details is also available on ChemRxiv: (4/4).
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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: (3/4).
github.com
Tool to read crystallographic and cryo-EM files and interpolate density values onto a cartesian grid map - forlilab/CryoXKit
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After almost 3 years of development and validation, we are pleased to announce our newest package in the AutoDock suite, CryoXKit! (2/4).
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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)
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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
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RT @bruciaf1: If you’re interested in fast sampling and flexible and automated creation of cosolvent systems with @openmm_toolkit check th….
pubs.acs.org
Cosolvent molecular dynamics (MDs) are an increasingly popular form of simulations where small molecule cosolvents are added to water-solvated protein systems. These simulations can perform diverse...
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Ringtail is available as an open-source package on PyPi, conda-forge, or by downloading and installing source code directly from GitHub (. Installation instructions, usage examples, and extensive documentation are available here
github.com
Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina - forlilab/Ringtail
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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
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RT @moonii1020: AlphaFold2+MD simulations = powerful insights into protein conformational ensembles, but can it capture all experimental st….
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RT @ludovic_autin: Mesoscale Explorer Paper out !! Excellent work with @asrmoin @dsgoodsell and @sehnaldavid . htt….
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Our second years @AllisonBarkdull, @YutingZhan8328, and @Renhao4 received lab coats this weekend! #computationalscientists #whataretheygonnadowithlabcoats
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congratulations to Ishan for winning second place for his talk at Scripps' Graduate Research Symposium #IshanFold
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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!
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RT @scrippsresearch: A new @nchembio study, led by @_chrisgparker_ alongside Jacob M. Wozniak and Weichao Li, created a high-resolution tec….
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Shout-out to the lab crew that helped with the fearless testing: Matt, @paologoverna, @diogom, @giuliabnc, @popsichen and @manuco17 . Grab your free copy and let us know if you like it!.
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