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Sukrit Singh

@sukritsingh92.bsky.social

Biophysicist｜Damon Runyon QB & NCI Early Stage K99/R00 Fellow at MSKCC w/ @jchodera.bsky.social | @foldingathome.org | PhD with @drgregbowman.bsky.social | Variant Effects, Protein dynamics, Dogs, Games 🇮🇳🇸🇬🇺🇸 My website: https://sukritsingh.github.io

49 Posts3143 Follower1147 Folgt
Sukrit Singh@sukritsingh92.bsky.social · 2d ago

📣 ❗2nd Preprint of the Summer ❗ 📣 "Kinase inhibitors can change protonation or tautomeric state upon binding." LInk: doi.org/10.64898/202... We find that kinase-inhibitors can change in net-charge and tautomer state upon binding (from solution-state to kinase-bound), affecting med-chem choices!

Jeremy Berg@jeremymberg.bsky.social · 2w ago

SO if they want to experiment with how science is conducted in the United States, they should make substantial donations to a foundation that would open up transparent competitions for funding, in partnership with federal agencies (with minimal strings attached other than process-related ones). 3/5

Vincent Voelz@voelzlab.bsky.social · 3w ago

In collaboration with Jiwon Seo‘s group at GIST, we are pleased to be co-authors on a new paper describing the structure of peptoid oligomers in nonpolar solvent! doi.org/10.1021/acs.... 1/n

Noncanonical Folding of Peptoid Oligomers: Formation of a Closed Conformation in Nonpolar Solvent

Conformational behavior of peptoids in low-dielectric solvents remains poorly understood despite its relevance to membrane environments. Here, conformations of N-(S)-1-phenylethylglycine (Nspe) homo-o...

doi.org

Sukrit Singh@sukritsingh92.bsky.social · last mo.

Now out in the Special Issue on "New Concepts in Drug Discovery: Drug residence time!" Edited by Markus Seeliger & Ruth Nussinov, the reviews cover new computational and experimental methodologies for predicting ligand affinity & kinetics. Link: www.sciencedirect.com/special-issu...

Sukrit Singh@sukritsingh92.bsky.social · 4mo ago

More protein-ligand data are needed for AlphaFold-like models (& AI/ML) to enable prospective design! Check out our piece in "Current Opinion in Structural Biology" – Equal parts a thank-you-letter to the PDB & summarizes how datasets will enable task-focused models! Link: doi.org/10.1016/j.sb...

Diagram titled ‘Protein–Drug Prediction Task Breakdown’ showing a hierarchical tree of modeling tasks. Top branches include apo monomer and protein–protein interactions, with sub-branches such as ensembles, induced-fit models, multimers, folded–unfolded complexes, and protein–ligand complexes with mutation effects on binding. Additional branches include potency, ADMET properties (e.g., solubility and blood–brain barrier penetration), and kinetics (e.g., koff). A legend indicates model maturity levels: solid lines (established), dashed lines (promising), and dotted lines (untapped).
Dr Kathleen Millen@neurodevkathy.bsky.social · 7mo ago

I don't think you non-science people realize what it takes to get a grant funded by NIH. Started experiments in Sept 2021 to generate 3 new mouse mutants to model human disease. Prelim dara shows they have relevant disease phenotypes worthy of study. Need a small grant first to characterize /1

Jess White@jessbwhite.bsky.social · 8mo ago

I'm honored to share that I've been selected as a 2026 PhRMA Foundation Predoctoral Fellow in Drug Discovery. This fellowship will support my research assessing how clinically relevant missense mutations impact kinase activity. Read more about our work here.

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Memorial Sloan Kettering Cancer Center@mskcancercenter.bsky.social · 11mo ago

DYK: 76% of MSK postdoctoral researchers are international, coming from more than 60 countries for training and mentorship that translates into scientific discoveries across the globe? 🌎 Learn more about our incredible MSK postdocs: #PostdocAppreciationWeek

International Postdocs From 60 Countries Are Training at MSK in 2025

What inspires the outstanding young scientists who come from around the world to train at MSK?

mskcc.org

Vincent Voelz@voelzlab.bsky.social · last yr.

Excited to share work now out in #JCIM @acs.org ! doi.org/10.1021/acs.... Alchemical free energy calculations are indispensable in computational drug design. We present an improved approach for optimizing the schedule of alchemical intermediates by minimizing thermodynamic length. 1/7

Simple Method to Optimize the Spacing and Number of Alchemical Intermediates in Expanded Ensemble Free Energy Calculations

Alchemical free energy calculations are essential to modern structure-based drug design. Such calculations are usually performed at a series of discrete intermediates along a nonphysical thermodynamic...

doi.org

John Chodera@jchodera.bsky.social · last yr.

This is the moment we've worked toward for a long time: First public disclosure of the @asapdiscovery.bsky.social pan-coronavirus antiviral aiming to help keep humanity safe from future pandemic threats like MERS-CoV and other bat coronaviruses.

Drugs for Neglected Diseases initiative (DNDi)@dndi.org · last yr.

📢Important announcement! Today, the @asapdiscovery.bsky.social consortium disclosed the structure of our preclinical candidate, ASAP-0017445, a promising broad-spectrum antiviral with potent activity against SARS-CoV2 and other viruses belonging to the same family. (1/10)

Sukrit Singh@sukritsingh92.bsky.social · last yr.

This work is now published in J Phys Chem B! Check out our work showing that simulations predict the impact of distal mutations on kinase-inhibitor binding, and our experimental NanoBRET dataset of 94 kinase mutations that provide a benchmark for future methods. Link: pubs.acs.org/doi/full/10....

Illustration showing a pipeline for predicting the impact of ABL1A kinase domain mutations on inhibitor binding. On the left, icons labeled 'Physics-based simulations' and 'Data-driven methods' feed into 'Prospective ΔΔG Predictions.' On the right, a 3D ribbon model of the ABL1A kinase domain (gray) highlights clinically observed mutations in orange and an inhibitor in blue.
Sukrit Singh@sukritsingh92.bsky.social · 2y ago

New preprint! We prospectively evaluate structure-based methods and measure how well they classify clinical kinase mutations as inhibitor–resistant or –sensitizing when compared against our NanoBRET assay. Alchemical methods are well-suited to modeling distal mutants! Link: doi.org/10.1101/2024...

Prasad Jallepalli, MD, PhD@prasad.bsky.social · last yr.

NIH operates three cycles of grant review, approval for funding, and actual notice of award right now all three cycles are blocked if noncompeting awards are frozen, that's a fourth block American science is running out of oxygen because of an acute airway obstruction

Zoe McElligott@nanopharmnc.bsky.social · last yr.

Can speak from personal experience that some non-competitive renewals are also not going out. We were expecting a non-competitive renewal on 2/1/25 that has not been received

Valerie Horsley@valeriejhorsley.bsky.social · last yr.

Please share: @delauro.house.gov is cochair of the US House Congressional Rapid Response Task Force and Litigation Working Group. They are looking for instances where the impoundment and restriction of NIH/NSF funds is having a negative impact. Submit examples here delauro.house.gov/constituent-...

2025 Federal Financial Assistance Freeze

On Monday, January 27th, 2025, President Trump issued an order to freeze virtually all of approved and legally required federal funding.

delauro.house.gov

Blue Wave 🌊 2026•2028🗽@jmzmuda.bsky.social · last yr.

An #NIH-funded research team has developed an mRNA vaccine to treat pancreatic cancer. Results from the clinical trial were published this week in Nature. #pancreas #cancer #mRNA #vaccine #medsky #science #medicine #bluesky

In Early-Phase Pancreatic Cancer Clinical Trial, Investigational mRNA Vaccine Induces Sustained Immune Activity in Small Patient Group

Learn how MSK researchers are deploying mRNA vaccines against pancreatic cancer.

mskcc.org