Melling O - Search Results

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Dynamic interplay between a TonB-dependent heme transporter and a TonB protein in a membrane environment.

Somboon K, Melling O, Lejeune M, Pinheiro GMS, Paquelin A, Bardiaux B, Nilges M, Delepelaire P, Khalid S, Izadi-Pruneyre N. Somboon K, et al. Among authors: melling o. mBio. 2024 Dec 11;15(12):e0178124. doi: 10.1128/mbio.01781-24. Epub 2024 Oct 30. mBio. 2024. PMID: 39475239 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.

Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo.

Ge Y, Melling OJ, Dong W, Essex JW, Mobley DL. Ge Y, et al. Among authors: melling oj. 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.

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