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/
src-imatinib-1040.jpg

Chodera lab // MSKCC

Changing drug discovery one ratio of partition functions at a time

Publications

John Chodera publications

Chodera lab // MSKCC

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

SEARCH

ARTICLE TYPES

  • technical report (1)
  • commentary (2)
  • review (5)
  • preprint (51)
  • article (66)

GOOGLE SCHOLAR PAGE


PAGE 1 2 3 4 5


page 1 2 3 

August 09, 2011

The Social Network (of protein conformations)

August 09, 2011/ John Chodera
social-network.png

John D. Chodera and Vijay S. Pande.
Proc. Natl. Acad. Sci. USA 108:12969, 2011. [DOI] [PDF]

Commentary: A new methodology for mapping protein conformational spaces is reminiscent of how we use two-dimensional maps to navigate a three-dimensional world.

August 09, 2011/ John Chodera/ Comment
commentary
molecular simulation, conformational dynamics, protein folding

John Chodera

PAGE 1 2 3 4 5

  • alchemical free energy calculations
  • alchemical methods
  • Alpha Lee
  • Andrea Rizzi
  • Andrea Volkamer
  • arXiv
  • Bas Rustenburg
  • Bayesian inference
  • binding affinity
  • biomolecular dynamics
  • biophysical methods
  • bioRxiv
  • cancer
  • Chaya Stern
  • Christopher Bayly
  • COVID Moonshot
  • COVID-19
  • Cycle for Survival
  • Daniel Smith
  • David Mobley
  • eLife
  • experimental
  • Folding@home
  • force fields
  • forcefield parameterization
  • forcefield validation
  • Frank Noé
  • Frank von Delft
  • free energy calculations
  • GPU
  • Gregory Ross
  • Hannah Bruce Macdonald
  • ITC
  • Ivy Zhang
  • Iván Pulido
  • JCAMD
  • JCIM
  • JCTC
  • Jiaye Guo
  • John Chodera
  • Josh Fass
  • Ken Takaba
  • kinase
  • kinases
  • KinoML
  • Laura Rosen
  • Lee-Ping Wang
  • machine learning
  • machine learning potentials
  • Marcus Wieder
  • Markus Seeliger
  • Mehtap Isik
  • Michael Gilson
  • Michael Shirts
  • ML/MM
  • molecular dynamics
  • molecular simulation
  • MSM
  • mutations
  • NIH grant P30 CA008748
  • NIH grant R01 GM121505
  • NIH grant R01 GM124270
  • NIH grant R01 GM132386
  • NIH P30 CA008748
  • NIH R01 GM121505
  • NIH R01 GM132386
  • nonequilibrium statistical mechanics
  • NSF grant CHE 1738979
  • Open Force Field
  • Open Force Field Consortium
  • Open Force Field Initiative
  • OpenEye Toolkit
  • openforcefield
  • OpenMM
  • openpathsampling
  • optical traps
  • Peter Eastman
  • pKa
  • polarizable forcefields
  • preprint
  • protein folding
  • quantum chemistry
  • quantum machine learning
  • Rafal Wiewiora
  • rational drug design
  • SAMPL
  • SAMPL6
  • SARS-CoV-2
  • Simon Boothroyd
  • single-molecule experiments
  • SPICE dataset
  • statistical inference
  • Stefan Knapp
  • Steven Albanese
  • Sukrit Singh
  • targeted kinase inhibitors
  • tautomer ratios
  • Vijay Pande
  • William Glass
  • Yuanqing Wang