Tensor-SqRA: Modeling the transition rates of interacting molecular systems in terms of potential energies
Alexander Sikorski,
Amir Niknejad,
Marcus Weber
et al.
Abstract:Estimating the rate of rare conformational changes in molecular systems is one of the goals of molecular dynamics simulations. In the past few decades, a lot of progress has been done in data-based approaches toward this problem. In contrast, model-based methods, such as the Square Root Approximation (SqRA), directly derive these quantities from the potential energy functions. In this article, we demonstrate how the SqRA formalism naturally blends with the tensor structure obtained by coupling multiple systems… Show more
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