| | Title | Author(s) | Year | View Count | | 1 |  | Catalytic mechanism of 4-oxalocrotonate tautomerase: significances of protein-protein interactions on proton transfer pathways | Wu, P; Cisneros, A; Hu, H; Chaudret, R; Hu, XQ; Yang, WT | 2012 | 66 |
| 2 |  | Liquid water simulations with the density fragment interaction approach | Hu, X; Jin, Y; Zeng, X; Hu, H; Yang, W | 2012 | 74 |
| 3 | | Autocatalytic intramolecular isopeptide bond formation in Gram-positive bacterial pili: A QM/MM simulation | Hu, X; Hu, H; Melvin, JA; Clancy, KW; McCafferty, DG; Yang, W | 2011 | 249 |
| 4 | | Equilibrium sampling for biomolecules under mechanical tension | Zeng, X; Hu, H; Zhou, HX; Marszalek, PE; Yang, W | 2010 | 46 |
| 5 | | A gradient-directed Monte Carlo approach for protein design | Hu, X; Hu, H; Beratan, DN; Yang, W | 2010 | 68 |
| 6 | | Elucidating solvent contributions to solution reactions with Ab initio QM/MM methods | Hu, H; Yang, W | 2010 | 844 |
| 7 | | Steric, quantum, and electrostatic effects on SN2 reaction barriers in gas phase | Liu, S; Hu, H; Pedersen, LG | 2010 | 597 |
| 8 | | Tryptophanyl-tRNA synthetase urzyme: A model to recapitulate molecular evolution and investigate intramolecular complementation | Pham, Y; Kuhlman, B; Butterfoss, GL; Hu, H; Weinreb, V; Carter Jr, CW | 2010 | 177 |
| 9 | | Tunable interfacial properties of epitaxial graphene on metal substrates | Gao, M; Pan, Y; Zhang, C; Hu, H; Yang, R; Lu, H; Cai, J; Du, S; Liu, F; Gao, HJ | 2010 | 67 |
| 10 | | Mechanism of cdc25b phosphatase with the small molecule substrate p-nitrophenyl phosphate from QM/MM-MFEP calculations | Parks, JM; Hu, H; Rudolph, J; Yang, W | 2009 | 56 |
| 11 | | Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes | Hu, H; Yang, W | 2009 | 47 |
| 12 | | Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method | Zeng, X; Hu, H; Hu, X; Yang, W | 2009 | 65 |
| 13 | | 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 surface | Hu, H; Lu, Z; Parks, JM; Burger, SK; Yang, W | 2008 | 54 |
| 14 | | Hepatitis C virus NS5B polymerase: QM/MM calculations show the important role of the internal energy in ligand binding | Parks, JM; Kondru, RK; Hu, H; Beratan, DN; Yang, W | 2008 | 61 |
| 15 | | Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods | Hu, H; Yang, W | 2008 | 29 |
| 16 | | Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: Fractional electron approach | Zeng, X; Hu, H; Hu, X; Cohen, AJ; Yang, W | 2008 | 73 |
| 17 | | A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes | Parks, JM; Hu, H; Cohen, AJ; Yang, W | 2008 | 42 |
| 18 | | Mechanism of OMP decarboxylation in orotidine 5′-monophosphate decarboxylase | Hu, H; Boone, A; Yang, W | 2008 | 84 |
| 19 | | QM/MM minimum free-energy path: Methodology and application to triosephosphate isomerase | Hu, H; Lu, Z; Yang, W | 2007 | 59 |
| 20 | | Fitting molecular electrostatic potentials from quantum mechanical calculations | Hu, H; Lu, Z; Yang, W | 2007 | 40 |
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