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Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo.
J Chem Theory Comput. 2017 Dec 12;13(12):6373-6381. doi: 10.1021/acs.jctc.7b00738. Epub 2017 Nov 28.
J Chem Theory Comput. 2017.
PMID: 29091438
Free PMC article.
Biochemical and Structural Characterization of the Interaction between the Siderocalin NGAL/LCN2 (Neutrophil Gelatinase-associated Lipocalin/Lipocalin 2) and the N-terminal Domain of Its Endocytic Receptor SLC22A17.
Cabedo Martinez AI, Weinhäupl K, Lee WK, Wolff NA, Storch B, Żerko S, Konrat R, Koźmiński W, Breuker K, Thévenod F, Coudevylle N.
Cabedo Martinez AI, et al.
J Biol Chem. 2016 Feb 5;291(6):2917-30. doi: 10.1074/jbc.M115.685644. Epub 2015 Dec 3.
J Biol Chem. 2016.
PMID: 26635366
Free PMC article.
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Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge.
Genheden S, Cabedo Martinez AI, Criddle MP, Essex JW.
Genheden S, et al. Among authors: cabedo martinez ai.
J Comput Aided Mol Des. 2014 Mar;28(3):187-200. doi: 10.1007/s10822-014-9717-3. Epub 2014 Feb 1.
J Comput Aided Mol Des. 2014.
PMID: 24488307
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