@ForliLab

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)
forlilab.org
Joined September 2018
  • Tweets447
  • Following377
  • Followers938
39Media
Include

Only show posts containing:

Exclude

Hide posts containing:

Time range
-
Minimum likes
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.
4
174
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
1
6
23
3,260
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.
1
125
Excited to announce the publication of our new paper on HIV-1 capsid stability!  cell.com/biophysj/fulltext/S… #HIV #MolecularDynamics
1
4
218
Kudos @ForliLab!!!
JCIM & JCTC Journals@JCIM_JCTC15 Nov 2024
#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/acs…
1
7
308
Our pre-print with full method and validation details is also available on ChemRxiv: chemrxiv.org/engage/chemrxiv… (4/4)

Docking guidance with experimental ligand structural density improves docking pose prediction and...

Recent advances in structural biology have led to the publica- tion of a wealth of high resolution x-ray crystallography and cryo-EM macromolecule structures, including many complexes with small...

chemrxiv.org
1
98
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/CryoXKit (3/4)

GitHub - forlilab/CryoXKit: Tool to read crystallographic and cryo-EM files and interpolate density...

Tool to read crystallographic and cryo-EM files and interpolate density values onto a cartesian grid map - forlilab/CryoXKit

github.com
1
6
212
After almost 3 years of development and validation, we are pleased to announce our newest package in the AutoDock suite, CryoXKit! (2/4)
2
1
237
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)
3
8
2
32
2,331
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
3
33
1,201
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/acs… ⚛️🧬

CosolvKit: a Versatile Tool for Cosolvent MD Preparation and Analysis

Abstract. Cosolvent molecular dynamics (MDs) are an increasingly popular form of simulations where small molecule cosolvents are added to water-solvated pr

pubs.acs.org
1
11
1
23
1,753
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/Ringtail…). Installation instructions, usage examples, and extensive documentation are available here ringtail.readthedocs.io/en/l…

GitHub - forlilab/Ringtail: Package for storage and analysis of virtual screenings run with...

Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina - forlilab/Ringtail

github.com
2
157
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
1
10
37
2,486
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/ar…
2
46
3
221
25,628
Mesoscale Explorer molstar.org/me/ Paper out !! Excellent work with @asrmoin @dsgoodsell  and @sehnaldavid doi.org/10.1002/pro.5177
2
36
2
145
13,688
Our second years @AllisonBarkdull, @YutingZhan8328, and @Renhao4 received lab coats this weekend! #computationalscientists #whataretheygonnadowithlabcoats
3
26
1,426
congratulations to Ishan for winning second place for his talk at Scripps' Graduate Research Symposium #IshanFold
1
1
17
644
Replying to @bruciaf1
@bruciaf1 and @Manuco17 had fun representing our lab at the Computational Chemistry GRC in Portland, Maine! 🦞🧪🖥️
1
2
128
Replying to @AenVampire
No, unfortunately
1
304
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/SCR1…
1
13
1
36
3,541
Load more