165 citations · 259 across the 3 of their papers we have counts for
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Simulating nuclear and electronic quantum effects in enzymes
Lu Wang, Christine M. Isborn, Thomas E. Markland
An accurate treatment of the structures and dynamics that lead to enhanced chemical reactivity in enzymes requires explicit treatment of both electronic and nuclear quantum effects…
Quantum delocalization of protons in the hydrogen bond network of an enzyme active site
Lu Wang, Stephen D. Fried, Steven G. Boxer +1
Enzymes utilize protein architectures to create highly specialized structural motifs that can greatly enhance the rates of complex chemical transformations. Here we use experiments…
Quantum fluctuations and isotope effects in ab initio descriptions of water
Lu Wang, Michele Ceriotti, Thomas E. Markland
Nuclear quantum effects, such as zero-point energy and tunneling, cause significant changes to the structure and dynamics of hydrogen bonded systems such as liquid water. However,…