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General atomic and molecular electronic structure system
- M. Schmidt, K. Baldridge, +10 authors J. Montgomery
- Chemistry, Computer Science
- J. Comput. Chem.
- 1 November 1993
A description of the ab initio quantum chemistry package GAMESS is presented. Expand
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… Expand
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… Expand
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.
- T. Vreven, K. Byun, +4 authors M. Frisch
- Chemistry, Medicine
- Journal of chemical theory and computation
- 14 April 2006
The purpose of this paper is 2-fold. First, we present several extensions to the ONIOM(QM:MM) scheme. In its original formulation, the electrostatic interaction between the regions is included at the… Expand
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.
2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-adenine (Cl-F-ara-A) has activity against the P388 tumor in mice on several different schedules. Biochemical studies with a chronic myelogenous… Expand
Implications of biochemical, cytokinetic, pharmacologic, and toxicologic relationships in the design of optimal therapeutic schedules.
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… Expand
Comparison of the Anti-Influenza Virus Activity of RWJ-270201 with Those of Oseltamivir and Zanamivir
- S. Bantia, C. Parker, +11 authors Y. Babu
- Medicine, Biology
- Antimicrobial Agents and Chemotherapy
- 1 April 2001
ABSTRACT We have recently reported an influenza virus neuraminidase inhibitor, RWJ-270201 (BCX-1812), a novel cyclopentane derivative discovered through structure-based drug design. In this paper, we… Expand