New Publications

Variational Electrostatic Projection (VEP) methods for efficient modeling of the macromolecular electrostatic and solvation environment in activated dynamics simulations

J. Phys. Chem. B., (2005) 109, 536-556
DOI: 10.1021/jp0469968 Download PDF

Kinetic isotope effects on thio-substituted biological phosphoryl transfer reactions from density-functional theory

Chem. Commun., (2005) 31, 3909-3911
DOI: 10.1039/B502568K Download PDF

Theoretical methods that help understanding the structure and reactivity of gas phase ions

Int. J. Mass Spectrom., (2005) 240, 37-99
DOI: 10.1016/j.ijms.2004.09.018 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

Structure and binding of Mg(II) ions and di-metal bridge complexes with biological phosphates and phosphoranes

J. Biol. Inorg. Chem., (2004) 9, 807-817
DOI: 10.1007/s00775-004-0608-2 Download PDF

Quantum descriptors for biological macromolecules from linear-scaling electronic structure methods

Proteins, (2004) 56, 724-737
DOI: 10.1002/prot.20171 Download PDF

Pseudorotation of natural and chemically modified biological phosphoranes: implications for RNA catalysis

Chem. Phys. Chem., (2004) 5, 1045-1049
DOI: 10.1002/cphc.200400091 Download PDF

Hybrid QM/MM study of thio effects in transphosphorylation reactions: the role of solvation

J. Am. Chem. Soc., (2004) 126, 7504–7513
DOI: 10.1021/ja031815l Download PDF

Many-body force field models based solely on pairwise Coulomb screening do not simultaneously reproduce correct gas-phase and condensed-phase polarizability limits

J. Chem. Phys., (2004) 120, 9903-9906
DOI: 10.1063/1.1756583 Download PDF

Theoretical Study of the Vinyl Allene Oxide to Cyclopent-2-en-1-one Rearrangement:  Mechanism, Torquoselectivity and Solvent Effects

J. Org. Chem., (2004) 69, 3635-3644
DOI: 10.1021/jo049620z Download PDF

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