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H. Hu*, A. Boone and W.T. Yang (2008) Mechanism of OMP decarboxylation in orotidine 5'-monophosphate decarboxylase. J. Am. Chem. Soc. in print H. Hu and W.T. Yang (2008) Free energies of chemical reactions in solution and in enzymes with ab initio QM/MM methods. Annu. Rev. Phys. Chem. 59:573-601 X.C. Zeng, H. Hu, X.Q. Hu, A.J. Cohen, and W.T. Yang (2008) QM/MM calculation of electron transfer process with a fractional number of electrons approach. J. Chem. Phys. 128:124510 H. Hu, Z.Y. Lu, J.M. Parks, S.K. Burger and W.T. Yang (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. J. Chem. Phys. 128:034105 H. Hu*, Z.Y. Lu, M. Elstner, J. Hermans and W.T. Yang (2007) Simulating water with the SCC-DFTB method: From molecular clusters to the liquid state. J. Phys. Chem. A 111:5685-5691 H. Hu, Z.Y. Lu and W.T. Yang (2007) Fitting molecular electrostatic potentials from quantum mechanical calculations. J. Chem. Theory Comput. 3:1004-1013 (20 most-accessed articles) H. Hu, Z.Y. Lu and W.T. Yang, (2007) QM/MM Minimum Free Energy Path: Methodology and application to triosephosphate isomerase, J. Chem. Theory Comput. 3:390- 406 (20 most-accessed articles) H. Hu, J. Hermans and A.L. Lee (2005) Relating side-chain mobility in proteins to rotameric transitions: Insights from molecular dynamics simulations and NMR. J. Biol. NMR 32:151-162 H. Hu and W. Yang (2005) Dual-topology-dual-coordinate free energy simulation using QM/MM force field. J. Chem. Phys. 123:41102 H. Hu, M.W. Clarkson, J. Hermans and A.L. Lee (2003) Increased rigidity of eglin c at acidic pH: Evidence from NMR spin relaxation and MD simulation. Biochemistry 42:13856- 13868 H. Hu, M. Elstner and J. Hermans (2003) Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine "dipeptides" (Ace-Ala- Nme and Ace-Gly-Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution. Proteins: Struct, Funct. & Genet. 50:451-463 H. Hu, R.-H. Yun and J. Hermans (2002) Reversibility of free energy simulations: Slow growth may have a unique advantage (With a note on the use of Ewald summation). Mol. Simulation 28:67-80