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Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo.
J Comput Aided Mol Des. 2022 Oct;36(10):767-779. doi: 10.1007/s10822-022-00479-w. Epub 2022 Oct 6.
J Comput Aided Mol Des. 2022.
PMID: 36198874
Free PMC article.
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo.
Melling OJ, Samways ML, Ge Y, Mobley DL, Essex JW.
Melling OJ, et al.
J Chem Theory Comput. 2023 Feb 14;19(3):1050-1062. doi: 10.1021/acs.jctc.2c00823. Epub 2023 Jan 24.
J Chem Theory Comput. 2023.
PMID: 36692215
Free PMC article.
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