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General atomic and molecular electronic structure system
A description of the ab initio quantum chemistry package GAMESS, which can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication.
A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
The recently introduced complete basis set, CBS-Q, model chemistry is modified to use B3LYP hybrid density functional geometries and frequencies, which give both improved reliability (maximum error…
A complete basis set model chemistry. VII. Use of the minimum population localization method
It is shown that localization is necessary to preserve size consistency in nonlinear extrapolations of molecular energies. We demonstrate that the unphysical behavior of Mulliken populations obtained…
BCX-1812 (RWJ-270201): discovery of a novel, highly potent, orally active, and selective influenza neuraminidase inhibitor through structure-based drug design.
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.
The potential surface can be discontinuous when there is bond breaking and forming closer than three bonds from the MM region and the behavior of ONIOM with electronic embedding can be more stable than QM/MM with electronicembedding.
Effects of 2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine on K562 cellular metabolism and the inhibition of human ribonucleotide reductase and DNA polymerases by its 5'-triphosphate.
The effect of Cl-F-ara-ATP on human DNA polymerases alpha, beta, and gamma isolated from K562 cells grown in culture was determined and compared with those ofCl-dATP and 9-beta-D-arabinofuranosyl-2-fluoroadenine triphosphate (F-ARA-ATp).
Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory.
- E. Barnes, G. A. Petersson, J. Montgomery, M. Frisch, Jan M. L. Martin
- ChemistryJournal of chemical theory and computation
- 31 August 2009
The examples of C2, O3, and the F2 potential energy curve indicate that an advantage to using W1BD is that the error in ⟨S(2)⟩ correlates with the magnitude of the errorIn energy, whereas W1(RO) loses accuracy without such a warning.
Comparison of the Anti-Influenza Virus Activity of RWJ-270201 with Those of Oseltamivir and Zanamivir
The potency of three compounds, RWJ-270201, oseltamivir, and zanamvir, against neuraminidase enzymes from various subtypes of influenza are compared to show excellent selectivity for influenza virus neuraminidsase over mammalian, bacterial, or other viral neuramineidases.
A complete basis set model chemistry. V. Extensions to six or more heavy atoms
The major source of error in most ab initio calculations of molecular energies is the truncation of the one‐electron basis set. Extrapolation to the complete basis set second‐order (CBS2) limit using…