Jiali Gao

Electrostatic interactions in the hairpin ribozyme account for the majority of the rate acceleration without chemical participation by nucleobases

RNA, (2008) 14, 1501-1507
DOI: 10.1261/rna.863108 Download PDF

Quantum mechanical/molecular mechanical simulation study of the mechanism of Hairpin ribozyme catalysis

J. Am. Chem. Soc., (2008) 130, 4680-4691
DOI: 10.1021/ja0759141 Download PDF

Specific reaction parametrization of the AM1/d Hamiltonian for phosphoryl transfer reactions: H, O, and P atoms

J. Chem. Theory Comput., (2007) 3, 486-504
DOI: 10.1021/ct6002466 Download PDF

New QM/MM Models for Multi-scale Simulation of Phosphoryl Transfer Reactions in Solution

DOI: 10.1002/9780470191675.ch12 Download PDF

An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations

J. Chem. Theory Comput., (2005) 1, 2-13
DOI: 10.1021/ct049941i Download PDF

Solvent polarization and kinetic isotope effects in nitroethane deprotonation and implications to the nitroalkane oxidase reaction

J. Am. Chem. Soc., (2005) 127, 16374-16375
DOI: 10.1021/ja055881u Download PDF

Preface to proceedings of the symposium on methods and applications of combined quantum mechanical and molecularmechanical potentials (2001)

Theor. Chem. Acc., (2003) 109, 99
DOI: 10.1007/s00214-002-0414-2 Download PDF