Zhenyu Lu, Ph.D.
Affiliations: | 2005 | Duke University, Durham, NC |
Area:
quantum mechanical simulations of biological systems and nanostructuresGoogle:
"Zhenyu Lu"Mean distance: 9.45 | S | N | B | C | P |
Parents
Sign in to add mentor| Weitao Yang | grad student | 2005 | Duke | |
| (Computational studies on complex systems: Theoretical development and applications.) | ||||
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Publications
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| Zhou N, Lu Z, Wu Q, et al. (2014) Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis. The Journal of Chemical Physics. 140: 214117 |
| Lu Z, Zhou N, Wu Q, et al. (2011) Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field Development. Journal of Chemical Theory and Computation. 7: 4038-4049 |
| Wu R, Lu Z, Cao Z, et al. (2011) A Transferable Non-bonded Pairwise Force Field to Model Zinc Interactions in Metalloproteins. Journal of Chemical Theory and Computation. 7: 433-443 |
| Wu R, Lu Z, Cao Z, et al. (2011) Zinc chelation with hydroxamate in histone deacetylases modulated by water access to the linker binding channel. Journal of the American Chemical Society. 133: 6110-3 |
| Lu Z, Lai J, Zhang Y. (2009) Importance of charge independent effects in readout of the trimethyllysine mark by HP1 chromodomain. Journal of the American Chemical Society. 131: 14928-31 |
| Lu Z, Zhang Y. (2008) Interfacing ab initio Quantum Mechanical Method with Classical Drude Osillator Polarizable Model for Molecular Dynamics Simulation of Chemical Reactions. Journal of Chemical Theory and Computation. 4: 1237-48 |
| Hu H, Lu Z, Parks JM, et al. (2008) 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. The Journal of Chemical Physics. 128: 034105 |
| Hu H, Lu Z, Yang W. (2007) Fitting Molecular Electrostatic Potentials from Quantum Mechanical Calculations. Journal of Chemical Theory and Computation. 3: 1004-13 |
| Hu H, Lu Z, Yang W. (2007) QM/MM Minimum Free Energy Path: Methodology and Application to Triosephosphate Isomerase. Journal of Chemical Theory and Computation. 3: 390-406 |
| Hu H, Lu Z, Elstner M, et al. (2007) Simulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to the liquid state. The Journal of Physical Chemistry. A. 111: 5685-91 |