Rutgers Main | CIRC | Quantitative Biology   
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Weitao Yang

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

A chemical potential equalization method for molecular simulations

J. Chem. Phys., (1996) 104, 159-172
DOI: 10.1063/1.470886 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

Density-Functional Study of the Geometries, Stabilities, and Bond Energies of Group III−V (13−15) Four-Membered-Ring Compounds

J. Am. Chem. Soc., (1996) 118, 5732-5736
DOI: 10.1021/ja951706+ Download PDF

Toward the Accurate Modeling of DNA: The Importance of Long-Range Electrostatics

J. Am. Chem. Soc., (1995) 117, 5001-5002
DOI: 10.1021/ja00122a034 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

The Fast Fourier Poisson Method for Calculating Ewald Sums

J. Chem. Phys., (1994) 101, 3298
DOI: 10.1063/1.467576 Download PDF

Density-functional Calculations of the Structure and Stability of C240

Phys. Rev. B: Condens. Matter, (1994) 49, 8526-8528
DOI: 10.1103/PhysRevB.49.8526 Download PDF