165 citations · 340 across the 5 of their papers we have counts for
5 papers
Quantum kinetic energy and isotope fractionation in aqueous ionic solutions
Lu Wang, Michele Ceriotti, Thomas E. Markland
At room temperature, the quantum contribution to the kinetic energy of a water molecule exceeds the classical contribution by an order of magnitude. The quantum kinetic energy (QKE…
Proton network flexibility enables robustness and large electric fields in the ketosteroid isomerase active site
Lu Wang, Stephen D. Fried, Thomas E. Markland
Hydrogen bond networks play vital roles in biological functions ranging from protein folding to enzyme catalysis. Here we combine electronic structure calculations and ab initio pa…
Generalized Quantum Master Equations In and Out of Equilibrium: When Can One Win?
Aaron Kelly, Andrés Montoya-Castillo, Lu Wang +1
Generalized quantum master equations (GQMEs) are an important tool in modeling chemical and physical processes. For a large number of problems it has been shown that exact and appr…
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,…