Bayesian estimates of free energies from nonequilibrium work data in the presence of instrument noise

@misc{citeulike:2738809, abstract = {The Jarzynski equality and the fluctuation theorem relate equilibrium free energy differences to non-equilibrium measurements of the work. These relations extend to single-molecule experiments that have probed the finite-time thermodynamics of proteins and nucleic acids. The effects of experimental error and instrument noise have not previously been considered. Here, we present a Bayesian formalism for estimating free-energy changes from non-equilibrium work measurements that compensates for instrument noise and combines data from multiple driving protocols. We reanalyze a recent set of experiments in which a single RNA hairpin is unfolded and refolded using optical tweezers at three different rates. Interestingly, the fastest and farthest-from-equilibrium measurements contain the least instrumental noise, and therefore provide a more accurate estimate of the free energies than a few slow, more noisy, near-equilibrium measurements. The methods we propose here will extend the scope of single-molecule experiments; they can be used in the analysis of data from measurements with AFM, optical, and magnetic tweezers.}, author = {Maragakis, Paul and Ritort, Felix and Bustamante, Carlos and Karplus, Martin and Crooks, Gavin E. }, citeulike-article-id = {2738809}, eprint = {0707.0089}, keywords = {toread\_whenprinted}, month = {Jul}, posted-at = {2008-04-30 15:37:48}, priority = {2}, title = {Bayesian estimates of free energies from nonequilibrium work data in the presence of instrument noise}, url = {http://arxiv.org/abs/0707.0089}, year = {2007} }

TY - ELEC ID - citeulike:2738809 L3 - citeulike-article-id:2738809 TI - Bayesian estimates of free energies from nonequilibrium work data in the presence of instrument noise N2 - The Jarzynski equality and the fluctuation theorem relate equilibrium free energy differences to non-equilibrium measurements of the work. These relations extend to single-molecule experiments that have probed the finite-time thermodynamics of proteins and nucleic acids. The effects of experimental error and instrument noise have not previously been considered. Here, we present a Bayesian formalism for estimating free-energy changes from non-equilibrium work measurements that compensates for instrument noise and combines data from multiple driving protocols. We reanalyze a recent set of experiments in which a single RNA hairpin is unfolded and refolded using optical tweezers at three different rates. Interestingly, the fastest and farthest-from-equilibrium measurements contain the least instrumental noise, and therefore provide a more accurate estimate of the free energies than a few slow, more noisy, near-equilibrium measurements. The methods we propose here will extend the scope of single-molecule experiments; they can be used in the analysis of data from measurements with AFM, optical, and magnetic tweezers. KW - toread_whenprinted AU - Maragakis, Paul AU - Ritort, Felix AU - Bustamante, Carlos AU - Karplus, Martin AU - Crooks, Gavin PY - 2007/Jul/01/ UR - http://arxiv.org/abs/0707.0089 ER -