New Publications

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

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

The effect of hydrostatic pressure on protein crystals investigated by molecular simulation

Jerus. Sym. Q., (1995) 27, 203-215
DOI: 10.1007/978-94-011-0497-5_17 Download PDF

A generalized formulation of electronegativity equalization from density-functional theory

Int. J. Quantum Chem., (1995) 56, 385-394
DOI: 10.1002/qua.560560842 Download PDF

The Fast Fourier Poisson Method for Calculating Ewald Sums

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

Atomic-level Accuracy in Simulations of Large Protein Crystals

Proc. Natl. Acad. Sci. USA, (1994) 91, 8715-8718
DOI: 10.1073/pnas.91.18.8715 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

Simulations of the Solution Structure of the HIV-1 Protease in the Presence and Absence of Bound Zinc

J. Comput. Chem., (1994) 15, 61-71
DOI: 10.1002/jcc.540150108 Download PDF

The Effect of Long-range Electrostatic Interactions in Simulations of Macromolecular Crystals: A Comparison of the Ewald and Truncated List Methods

J. Chem. Phys., (1993) 99, 8345
DOI: 10.1063/1.465608 Download PDF

Molecular Modeling Studies Suggest that Zinc Ions Inhibit HIV-1 Protease by Binding at Catalytic Aspartates

Environ. Health Perspect., (1993) 101, 246-250
DOI: 10.1289/ehp.93101246 Download PDF


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