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Towards a purely physics-based computational binding affinity estimation

Determining whether a drug candidate has sufficient affinity to its target is a critical part of drug development. A purely physics-based computational method was developed that uses non-equilibrium statistical mechanics approaches alongside molecular dynamics simulations. This technique could enable researchers to accurately estimate the binding affinities of potential drug candidates.

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Fig. 1: Average grid PMF based on four alternative methods.


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This is a summary of: Govind Kumar, V. et al. Binding affinity estimation from restrained umbrella sampling simulations. Nat. Comput. Sci. (2022).

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Towards a purely physics-based computational binding affinity estimation. Nat Comput Sci 3, 10–11 (2023).

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