Bayesian analysis of isothermal titration calorimetry for binding thermodynamics

Trung Hai Nguyen, Arien S. Rustenburg, Stefan G. Krimmer, Hexi Zhang, John D. Clark, Paul A. Novick, Kim Branson, Vijay S. Pande, John D Chodera, David D. L. Minh.
PLoS One 13:e0203224, 2018[DOI] [bioRxiv] [GitHub]

We show how Bayesian inference can produce greatly improved estimates of statistical uncertainty from isothermal titration calorimetry (ITC) experiments, allowing the joint distribution of thermodynamic parameter uncertainties to be inferred.

OpenMM 7: Rapid Development of High Performance Algorithms for Molecular Dynamics

Peter Eastman, Jason Swails, John D. Chodera, Robert T. McGibbon, Yutong Zhao, Kyle A. Beauchamp, Lee-Ping Wang, Andrew C. Simmonett, Matthew P. Harrigan, Chaya D. Stern, Rafal P. Wiewiora, Bernard R. Brooks, Vijay S. Pande. PLoS Computational Biology 13:e1005659, 2017. [DOI] [bioRxiv] [website] [GitHub]

We describe the latest version of OpenMM, a GPU-accelerated framework for high performance molecular simulation applications.

A robust approach to estimating rates from time-correlation functions

John D. ChoderaPhillip J. ElmsWilliam C. SwopeJan-Hendrik PrinzSusan MarquseeCarlos BustamanteFrank NoéVijay S. Pande
Preprint ahead of submission: [arXiv] [PDF] [SI]

The estimation of rates from experimental single-molecule data is fraught with peril. We describe some of the failures of existing methods and suggest a robust way to estimate rates from time-correlation functions.