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Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free ener...

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Bibliografiske detaljer
Main Authors: Rocklin, Gabriel J., Mobley, David L., Dill, Ken A., Hünenberger, Philippe H.
Format: Artigo
Sprog:Inglês
Udgivet: AIP Publishing LLC 2013
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3838431/
https://ncbi.nlm.nih.gov/pubmed/24320250
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4826261
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