Single molecule force spectroscopy (SMFS) provides a powerful approach for interrogating molecular interactions and mechanisms. These sophisticated techniques apply tiny forces to individual molecules using devices like optical traps, typically via intervening molecular �handles�. Molecular systems can therefore be stretched, unfolded, and dissociated in a time-dependent manner along specific directions. More importantly, detailed information on the energetics and kinetics of the unfolding or dissociation process can be extracted through the use of theoretical models. Though these models are sufficiently advanced, their applicability is limited due to their neglect or incomplete treatment of the effects of the pulling device and handles. I will discuss the development of improved theoretical models that account for these effects to permit more reliable estimation of the height and location of energy barriers and intrinsic transition rates. I will also discuss combining such models with molecular simulations to provide rapid estimates of binding free energies.

Advanced models for extracting energy landscape parameters and intrinsic kinetics from dynamic single-molecule force measurements

243rd National Meeting (2012)

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