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Mechanism of cdc25b phosphatase with the small molecule substrate p-nitrophenyl phosphate from QM/MM-MFEP calculationsParks, JM; Hu, H; Rudolph, J; Yang, W200977
Hepatitis C virus NS5B polymerase: QM/MM calculations show the important role of the internal energy in ligand bindingParks, JM; Kondru, RK; Hu, H; Beratan, DN; Yang, W200879
Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: Sequential sampling and optimization on the potential of mean force surfaceHu, H; Lu, Z; Parks, JM; Burger, SK; Yang, W200883
A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymesParks, JM; Hu, H; Cohen, AJ; Yang, W200852
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