📣The Singh Lab opens at Fox Chase Cancer Center in Spring 2027, where I will be starting as an Assistant Professor! Excited to continue studying how biophysics shapes drug response.
I am hiring across all levels & fields! Apply on the "Join" page (& RT): https://t.co/WHgvdosChH
How do proteins specifically recognize many different partners? Our recent paper in @NatureComms shows that the answer is conformational selection in case of ubiquitin binding SH3 domain. @smnlssn@kreauniversity@mpi_nat https://t.co/b10ujEV3Yo
We’re unraveling the relationship between binding and biological activity in induced proximity systems. Read about our pioneering research with advanced atomistic simulations, biophysics, and machine learning. https://t.co/WWimgKQ80w
#research#drugdiscovery#QUAISAR
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
https://t.co/vy1gLeDzbj @NatureChemistry
Our new preprint on multitemperature crystallography of SARS-CoV-2 Mpro is out! https://t.co/rEsoHDMWjt @DrAliEbrahim & @blake_riley took a detailed look at how Mpro reacts to being cooled/heated. We hope this helps ongoing antiviral design efforts (e.g. by @covid_moonshot).
We are excited to collaborate with @RedesignScience on open source tools to accelerate drug discovery & sharing what we've learned with scientists around the world! Check out cofounder @PneumaticDill's talk @NVIDIA GTC this week: https://t.co/v23iPsJhAY
https://t.co/pEcmMiEqEs
I'm presenting at GTC 2021 this coming week on our work about using large scale molecular dynamics simulation for drug discovery, check it out for free here https://t.co/xPAc7bnEkK
🚨🚨#COVID19 PAPER ALERT🚨🚨
Our second peer-reviewed paper on #COVID19 is now online! This work studied the activation of the #SARSCoV2 NSP16 protein, and identified potentially targetable pockets for the design of antivirals!
Read it online here: https://t.co/N2cAPJq0Pt
Working towards computing kinetics for large biomolecules with independent Markov decomposition. @tmhmpl championed this work, big shoutout to the team Mauricio del Razo, @CTLeeRes@RommieAmaro@biobryn.
So happy to have a paper with you Rommie!
https://t.co/a050HAHaoA
@martinwerner88's paper on alchemical mutation nonadditivity prediction just appeared online. Let me briefly summarize what we found out here. 1/8
https://t.co/wNqBuWI34r
Chemical transferability of conditional GAN models to backmap coarse-grained molecular structures is out! Together with @MStieffenhofer and Michael Wand in @AIP_Publishing
https://t.co/eUDQ8EOAVH
Our study investigating changes in ACE2 upon SARS-CoV-2 spike protein binding is up on bioRxiv! Congrats to first author @arzUyar for this tour de force. https://t.co/LccwWv8RCX
15 PhD positions available on #MachineLearning for #drugdiscovery in EU grad school. Apply to project ESR15 to work with me at @FU_Berlin / Germany and Ola Engkvist @AstraZeneca / Sweden on deep learning for protein simulation.
https://t.co/rLz8nRhcc6
Amidst all of the craziness of the new B.1.1.7 and B.1.351 variants, I am especially excited to
share that our work (using @foldingathome) on circulating SARS-CoV-2 N439K variants is now online at @CellCellPress!
Wondering about using molecular dynamics to screen compounds? I review some recent work for biomolecules and soft materials @IOPscience. Covers contributions from machine learning and multiscale modeling https://t.co/l3AXn43OrZ
A work originally inspired by teaching grad students... Nanotechnologists should be inspired by the field of chemical biology, and vice versa: Nanochemical Biology! With former postdocs @rymarwil and Januka Budhathoki, and the Minkui Luo lab: https://t.co/2TaB7ApkG8