Title : Comparison of free-energy methods using a tripeptide-water model system.

Pub. Date : 2018 Oct 5

PMID : 30280398






1 Functional Relationships(s)
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1 We use Bennett acceptance ratio (BAR), thermodynamic integration (TI), extended TI (X-TI), and enveloping distribution sampling (EDS) to perturb a water molecule, which is restrained to an amino acid that is also being perturbed. Water xylosyltransferase 1 Homo sapiens