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Binding of Pollutants to Biomolecules: A Simulation Study.
Yildirim A, Zhang J, Manzetti S, van der Spoel D. Yildirim A, et al. Among authors: zhang j. Chem Res Toxicol. 2016 Oct 17;29(10):1679-1688. doi: 10.1021/acs.chemrestox.6b00189. Epub 2016 Sep 13. Chem Res Toxicol. 2016. PMID: 27603112 Free article.
Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic Solvents.
Zhang J, Zhang H, Wu T, Wang Q, van der Spoel D. Zhang J, et al. Among authors: zhang h. J Chem Theory Comput. 2017 Mar 14;13(3):1034-1043. doi: 10.1021/acs.jctc.7b00169. Epub 2017 Mar 6. J Chem Theory Comput. 2017. PMID: 28245118
We compared the results calculated with four generalized Born (GB) models (GB(Still), GB(HCT), GB(OBC)I, and GB(OBC)II), the Poisson-Boltzmann (PB) model, and the density-based solvent model SMD with previous solvation free energy calculations (Zhang et al. J. Chem. …
We compared the results calculated with four generalized Born (GB) models (GB(Still), GB(HCT), GB(OBC)I, and GB(OBC)II), the Poisson-Boltzma …
Thiamin function, metabolism, uptake, and transport.
Manzetti S, Zhang J, van der Spoel D. Manzetti S, et al. Among authors: zhang j. Biochemistry. 2014 Feb 11;53(5):821-35. doi: 10.1021/bi401618y. Epub 2014 Jan 31. Biochemistry. 2014. PMID: 24460461 Review.
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