Challenges in constructing accurate methods for hydrogen transfer reactions in large biological assemblies: rare events sampling for mechanistic discovery and tensor networks for quantum nuclear effects
Keyword(s):
We present two methods that address the computational complexities arising in hydrogen transfer reactions in enzyme active sites.
2017 ◽
Vol 14
(1)
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pp. 30-47
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2014 ◽
Vol 118
(37)
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pp. 21385-21399
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2001 ◽
Vol 114
(15)
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pp. 6925-6936
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Keyword(s):