Comp bio lab @ Pitt (@PittTweet). Makes & applies tools for pharm & basic-science research. Cheminformatics, MD simulations, visualization, computer docking.
Pittsburgh, PA
Joined July 2018
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DurrantLab retweeted
A fantastic #postdoc opportunity for someone with expertise in #MachineLearning and computational #chemicalbiology to work on a collaborative project with Pfizer in Durrant’s lab. Full description and contacts at cfopitt.taleo.net/careersect… @WorkAcademic @PostdocPal @AcademyJobs
DurrantLab retweeted
Look at this incredible illustration of how a COVID-19 vaccine works at the molecular level. xitter.cf/SamIAm2021MD/status/14…
DurrantLab retweeted
#compchem Good read : Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV-2 Protease Mpro doi.org/10.1021/acs.jcim.1c0…
DurrantLab retweeted
Great to speak in this #AI4proteins III seminar this morning, thanks to @AISciNet @RSC_CICAG & all the organisers. Highlighting potential of connecting MD, QM/MM and iMD-VR simulations with AI, for applications in enzyme design, antibiotic resistance & inhibition of COVID targets
#AI3SD-@RSC_CICAG #AI4Proteins III @AdrianMulholla1 @BristolUni Multiscale simulation of biomolecular mechanisms & dynamics: from enzyme evolution to receptor activation! #AI #ArtificialIntelligence #ML @profechem @nathanbroon @macinchem @WendyAnneWarr @arctoris @Schrodinger
DurrantLab retweeted
Congratulations @drGregBowman and @foldingathome on this major achievement.
An amazing 5★ story @foldingathome: over 1 million citizen scientists worked together to discover hidden antigen pockets of the #SARSCoV2, broke exascale, created the most powerful supercomputer on the planet
nature.com/articles/s41557-0… @NatureChemistry
DurrantLab retweeted
All the code/data is open source and you can play with a pre-trained DeepFrag model here: colab.research.google.com/dr…
DurrantLab retweeted
The collection includes articles published in @chemicalscience from 2020 to date by groups from Latin America (35 articles). Our sincere apologies for the five missing contributions; it was an unintentional omission that has already been repaired. Enjoy the collection!
Please check the collection “Celebrating Chemical Science in Latin America” in @chemicalscience
pubs.rsc.org/en/journals/art…
Despite the limitations for the development of science in Latin America, much of the research done in various areas, including chemistry, is extraordinary. /1
DurrantLab retweeted
Using simulations to SEE THE UNSEEN
Our work showing #SARSCoV2 spike glycan shield & how it modulates dynamics & host cell binding is out!
pubs.acs.org/doi/10.1021/acs…
@ElisaTelisa @McLellan_Lab @LCasalino88 @zied_gaieb @EmiliaPBarros @biobryn @2016Carl @abbydommer @ACSCentSci
DurrantLab retweeted
I view #docking as as idea generator. I hope for a few micro molar hits, but looking at the variety of high scoring poses is valuable. We have taken inactive docking hits and w a few changes made them v potent.
DurrantLab retweeted
Our 160+million atom flu simulation is out @ACSCentSci: Super proud of this amazing team effort @LabDurrant @LCasalino88 @abbydommer @tcbguiuc @NCSAatIllinois #virus #influenza
Massive all-atom influenza virus simulations with MSMs reveal flu’s secrets! New #ASAP research by @RommieAmaro & co-workers @amarolab @labdurrant @lcasalino88 @NCSAatIllinois @TACC pubs.acs.org/doi/10.1021/acs…
DurrantLab retweeted
Congrats to Pitt's Jacob Durrant for having his R01 funded! @LabDurrant
They are using WESTPA for "Advancing drug-lead and chemical-probe discovery using weighted-ensemble simulations and biophysical validation." This is the first use of WESTPA in rational drug design
DurrantLab retweeted
We are thrilled to begin work on the #NSFfunded #STEMPUSHNetwork to accredit precollege programs like Gene Team for undergraduate admissions at.pitt.edu/news/be-stem-cen…
DurrantLab retweeted
Come join our department! We are hiring assistant professors in @UCSDChemBiochem #chemjobber
chemistry.ucsd.edu/faculty/f…