Projects 192[27-30] now on FAH! The projects involves Relative Binding Free Energy (RBFE) calculations of several common groups (anilide, aniline, indole, phenol, pyrrole, and thiazole) derivatives to the tryptophan 6-halogenase Thal, tryptohphan 7-halogenase PrnA, and tryptophan 5-halogenase PyrH. These enzymes are part of an enzyme family that may allow for improved regioselectivity of halogenation when synthesizing compounds of interest to drug design.
More details on -
https://stats.foldingathome.org/project?p=19227
Stats:
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p19227: <stats-credit v=”18100”/>, <atoms v=”97103”/>
p19228: <stats-credit v=”17680”/>, <atoms v=”94582”/>
p19229: <stats-credit v=”22690”/>, <atoms v=”105584”/>
p19230: <stats-credit v=”11370”/>, <atoms v=”6273”/>
Projects 19227-19230 on FAH (CPU,A8)
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