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Theoretical and Computational Chemistry

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equilibrium free energy calculations

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2 results in Keywords: equilibrium free energy calculations

Theoretical and Computational Chemistry

Leveraging a separation of states method for relative binding free energy calculations in systems with trapped waters

Swapnil Wagle, Pascal Merz, Yunhui Ge, Christopher Bayly, David Mobley

Version 2 posted 13 November 2024

329

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Theoretical and Computational Chemistry

Challenges Encountered Applying Equilibrium and Non-Equilibrium Binding Free Energy Calculations

Hannah Baumann, Vytautas Gapsys, Bert L. de Groot, David Mobley

Version 2 posted 13 April 2021

1,165

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