Rutgers Main | CIRC | Quantitative Biology   
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Tai-Sung Lee

Role of Mg2+ in hammerhead ribozyme catalysis from molecular simulation

J. Am. Chem. Soc., (2008) 130, 3053-3064
DOI: 10.1021/ja076529e Download PDF

Solvent structure and hammerhead ribozyme catalysis

Chem. Biol., (2008) 15, 332-342
DOI: 10.1016/j.chembiol.2008.03.010 Download PDF

Origin of Mutational Effects at the C3 and G8 Positions on Hammerhead Ribozyme Catalysis from Molecular Dynamics Simulations

J. Am. Chem. Soc., (2008) 130, 7168-7169
DOI: 10.1021/ja711242b Download PDF

Insight into the role of Mg2+in hammerhead ribozyme catalysis from x-ray crystallography and molecular dynamics simulation

J. Chem. Theory Comput., (2007) 3, 325-327
DOI: 10.1021/ct6003142 Download PDF

Quantum Mechanical Treatment of Biological Macromolecules in Solution using Linear-Scaling Electronic Structure Methods

Phys. Rev. Lett., (1998) 80, 5011-5014
DOI: 10.1103/PhysRevLett.80.5011 Download PDF

Parameterization and efficient implementation of a solvent model for linear-scaling semiempirical quantum mechanical calculations of biological macromolecules

Chem. Phys. Lett., (1996) 263, 297-304
DOI: 10.1016/S0009-2614(96)01198-0 Download PDF

Linear‐scaling semiempirical quantum calculations for macromolecules

J. Chem. Phys., (1996) 105, 2744
DOI: 10.1063/1.472136 Download PDF

Quantum Mechanical Study of Aqueous Polarization Effects on Biological Macromolecules

J. Am. Chem. Soc., (1996) 118, 10940-10941
DOI: 10.1021/ja961937w Download PDF

A new definition of atomic charges based on a variational principle for the electrostatic potential energy

J. Chem. Phys., (1995) 102, 7549
DOI: 10.1063/1.469086 Download PDF

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