期刊
CHEMICAL COMMUNICATIONS
卷 -, 期 46, 页码 6114-6116出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b814212b
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资金
- EPSRC [EP/E019455/1]
- Fundacio Caixa Castello-Bancaixa
- Universitat Jaume I [P1.1B2005-13]
- Engineering and Physical Sciences Research Council [EP/E019455/1] Funding Source: researchfish
Sampling of structures from QM/MM molecular dynamics reveals distinct families of reactant-state conformers and yields kinetic isotope effects for reactions in enzyme active sites and in solution, averaged over thermal fluctuations of the environment, that allows meaningful comparison of computed with experimental values.
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