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Theoretical and Computational Chemistry

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alchemical FEP simulations

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2 results in Keywords: alchemical FEP simulations

Theoretical and Computational Chemistry

Perturbation Free-Energy Toolkit: Automated Alchemical Topology Builder and Optimized Simulation Update Scheme

Version 1 posted 15 April 2021

544

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Theoretical and Computational Chemistry

Insights on Small Molecule Binding to the Hv1 Proton Channel from Free Energy Calculations with Molecular Dynamics Simulations

Victoria T. Lim, Andrew D. Geragotelis, Nathan M. Lim, J. Alfredo Freites, Francesco Tombola, David Mobley, Doug Tobias

Version 1 posted 06 February 2020

562

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