Chodera lab // MSKCC
  • Home
  • Research
  • Publications
  • News
  • Code
  • Data
  • Members
  • ASAP
  • Folding@home
  • 3D Parts
  • Resources
  • Location
  • Links
  • Funding
  • Disclosures
  • Jobs
  • MSKCC

Chodera lab // MSKCC

  • Home/
  • Research/
  • Publications/
  • News/
  • Code/
  • Data/
  • Members/
  • ASAP/
  • Folding@home/
  • 3D Parts/
  • Resources/
  • Location/
  • Links/
  • Funding/
  • Disclosures/
  • Jobs/
  • MSKCC/

Chodera lab // MSKCC

Changing drug discovery one ratio of partition functions at a time

Exports

Chodera lab // MSKCC

  • Home/
  • Research/
  • Publications/
  • News/
  • Code/
  • Data/
  • Members/
  • ASAP/
  • Folding@home/
  • 3D Parts/
  • Resources/
  • Location/
  • Links/
  • Funding/
  • Disclosures/
  • Jobs/
  • MSKCC/

pyemma HDF5 clustering example

 

  • Home/
  • Research/
  • Publications/
  • News/
  • Code/
  • Data/
  • Members/
  • ASAP/
  • Folding@home/
  • 3D Parts/
  • Resources/
  • Location/
  • Links/
  • Funding/
  • Disclosures/
  • Jobs/
  • MSKCC/

Chodera lab // MSKCC

The Chodera lab at the Memorial Sloan-Kettering Cancer Center

RECENT PUBLICATIONS

Featured
prospective-kinase-mutations.jpg
Nov 17, 2024
Prospective evaluation of structure-based simulations reveal their ability to predict the impact of kinase mutations on inhibitor binding
Nov 17, 2024
Nov 17, 2024
nutmeg-spice.jpg
Sep 25, 2024
Nutmeg and SPICE: Models and data for biomolecular machine learning
Sep 25, 2024
Sep 25, 2024
kinoml-lessons-learned.jpg
Sep 10, 2024
Lessons learned during the journey of data: from experiment to model for predicting kinase affinity, selectivity, polypharmacology, and resistance
Sep 10, 2024
Sep 10, 2024
espaloma-0.3.jpg
Jun 26, 2024
Machine-learned molecular mechanics force fields from large-scale quantum chemical data
Jun 26, 2024
Jun 26, 2024

RECENT NEWS

Featured
ellis-logo.jpg
Dec 6, 2024
ELLIS ML4Molecules Workshop in Berlin
Dec 6, 2024
Dec 6, 2024
maria-poster-image-final.jpg
Nov 3, 2024
Postdoctoral Fellow Maria A. Castellanos wins poster prize at Computational Medicinal Chemistry School for AlphaFold-based prediction of antiviral spectrum
Nov 3, 2024
Nov 3, 2024
icbs2024-presentation.jpg
Oct 29, 2024
ICBS2024 International Chemical Biology Society 2025 keynote in Toronto
Oct 29, 2024
Oct 29, 2024

RECENT TWEETS