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Towards a purely physics-based computational binding affinity estimation - Nature Computational Science

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Towards a purely physics-based computational binding affinity estimation - Nature Computational Science

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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Towards a purely physics-based computational binding affinity estimation - Nature Computational Science

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Towards a purely physics-based computational binding affinity estimation - Nature Computational Science

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