Journal ArticleReproductive biology · March 2019
Prostaglandins (PGs) are important regulators of the early corpus luteum (CL) in the dog. Whereas, initially, CL is gonadotropin independent, in the second half of its lifespan, hypophyseal support is required. The transition period is marked by decreased ...
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Journal ArticleTheoretical Chemistry Accounts · January 1, 2016
We present a method to calculate the density response function (DRF), also known as the density response kernel or the polarization propagator in the static limit. Our method uses generalized polarizabilities (GPs) which are second derivatives of the molec ...
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Journal ArticleJournal of Chemical Physics · June 28, 2015
The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved problem. The usual procedures start with a multiconfigurational (usually a Complete Active Space, CAS) wavefunction which accounts ...
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Journal ArticleActa crystallographica. Section D, Biological crystallography · March 2015
Clostridium histolyticum collagenases ColG and ColH are segmental enzymes that are thought to be activated by Ca(2+)-triggered domain reorientation to cause extensive tissue destruction. The collagenases consist of a collagenase module (s1), a variable num ...
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Journal ArticleJournal of Chemical Theory and Computation · August 12, 2014
A direct relationship between the Intrinsic Atomic Orbitals (IAO) method (Knizia, G. J. Chem. Theory Comp. 2013, 9, 4834-4843) and earlier work on the same topic, quasiatomic minimal basis set orbitals (QUAMBO) (Lu, W. C.; Wang, C. Z.; Schmidt, M. W.; Byta ...
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Journal ArticleJournal of Chemical Theory and Computation · August 13, 2013
We evaluate the performance of the most widely used wave function, density functional theory, and semiempirical methods for the description of noncovalent interactions in a set of larger, mostly dispersion-stabilized noncovalent complexes (the L7 data set) ...
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Journal ArticleJournal of the American Chemical Society · October 2012
The stacking interaction between π systems is a well-recognized structural motif, but stacking between σ systems was long considered of secondary importance. A recent paper points out that σ stacking can reach the energy of chemical bonds and concludes tha ...
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Journal ArticleChemical Physics Letters · March 19, 2012
A fast and accurate Quantum Mechanics/Molecular Mechanics method is described for thermodynamic simulation of solutes (or active sites in flexible molecules) in polar environments. The solute is described quantum mechanically and is held fixed during avera ...
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Journal ArticleWiley Interdisciplinary Reviews: Computational Molecular Science · January 1, 2012
An overview of the PQS quantum chemistry suite is presented, with emphasis on recent developments and features that are unique to the program. The capabilities of the program, in particular the parallel implementation, are briefly described. Topics discuss ...
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Journal ArticleTheoretical Chemistry Accounts · October 1, 2011
Large-scale electronic structure calculations were performed for the interaction energy between coronene, C24H12 with circumcoronene, C54H18, and between two circumcoronene molecules, in order to get a picture of the interaction between larger graphene she ...
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Journal ArticleChemical Physics Letters · August 25, 2011
High level ab initio calculations on the eclipsed concave-convex corannulene dimer yielded a binding energy of 15.5 kcal/mol with a monomer-monomer distance of 3.69 at the (extrapolated) counterpoise corrected QCISD(T)/aug-cc-pVTZ level. Single point calcu ...
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Journal ArticleJournal of Chemical Theory and Computation · August 9, 2011
We report a systematic analysis of the intermolecular interactions of cationic ethidium intercalated into a UA/AU step of RNA for a single conformation based on crystallographic coordinates. Interaction energies at the MP2/6-31G** level were partitioned in ...
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Journal ArticleThe Journal of chemical physics · July 2011
A 3-body:many-body integrated quantum mechanical (QM) fragmentation method for non-covalent clusters is introduced within the ONIOM formalism. The technique captures all 1-, 2-, and 3-body interactions with a high-level electronic structure method, while a ...
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Journal ArticleVeterinarni Medicina · January 1, 2011
This case study describes the pregnancy of a German Shepherd bitch with a singleton (one puppy) litter as a result of early embryo resorption. Resorption was confirmed by ultrasonography and the pregnancy was regularly monitored by USG and measurements of ...
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Journal ArticleMolecular Physics · April 26, 2010
The binding energy of the coronene dimer was determined by high level ab initio calculations. In the first step a potential energy surface was determined for the stacked dimer at the SCS-MP2/aTZ level. The energy of the stacked parallel dimer was scanned w ...
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Journal ArticleJournal of Chemical Theory and Computation · July 14, 2009
We have performed large-scale calculations for the interaction energy of the stacked methyl adenine-methyl thymine complex at the CCSD(T)/aug-ccpVXZ (X ) D,T) levels. The results can serve as benchmarks for the evaluation of two methods, MP2.5, introduced ...
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Journal ArticleInternational Journal of Quantum Chemistry · July 9, 2009
In thermodynamic (e.g., Monte Carlo) simulations with electronic embedding, the energy of the active site or solute must be calculated for millions of configurations of the environment (solvent or protein matrix) to obtain reliable statistics. This preclud ...
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Journal ArticleJournal of Computational Chemistry · January 30, 2009
This article describes the capabilities and performance of the latest release (version 4.0) of the Parallel Quantum Solutions (PQS) ab initio program package. The program was first released in 1998 and evolved from the TEXAS program package developed by Pu ...
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Journal ArticleJournal of Chemical Theory and Computation · October 14, 2008
A new, efficient parallel algorithm is presented for the most expensive step in coupled cluster singles and doubles (CCSD) energy calculations, the external exchange operator (EEO). The new implementation requires much less input/output than our previous a ...
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Journal ArticleChemical Physics Letters · October 15, 2007
Using our new parallel CCSD(T)/QCISD(T) program, we have optimized the geometries of the main conformations and performed potential scans on the benzene dimer at the QCISD(T)/aug-cc-pVTZ level. For each optimized geometry, single point energies were evalua ...
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Journal ArticleJournal of Chemical Theory and Computation · July 1, 2007
A new parallel implementation of the Coupled Cluster Singles and Doubles (CCSD) and related wave functions (e.g Quadratic Configuration Interaction, QCI, and Coupled Electron Pair, CEPA) is described, based on the Array Files middleware. The program can ha ...
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Journal ArticleJournal of Computational Chemistry · May 1, 2007
A simple message-passing implementation for distributed disk storage, called array files (AF), is described. It is designed primarily for parallelizing computational chemistry applications but it should be useful for any application that handles large amou ...
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Journal ArticleMolecular Physics · January 1, 2003
The quantum cluster equilibrium (QCE) theory was used in order to predict the composition of the hydrogen bonded liquids: water, methanol and ethanol. The calculations were based on high accuracy theoretical data obtained at the DFT/B3LYP/6-311 G(d, p) lev ...
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Journal ArticleInternational Journal of Quantum Chemistry · November 5, 2002
The shielding constants, nuclear quadmpole coupling constants, and spin-spin coupling constants are computed for the ammonia-water complex. Four structures of the complex are considered. A series of multiconfiguration self-consistent field (MCSCF) wavefunc ...
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Journal ArticleJournal of Chemical Physics · August 1, 2002
A relation between IMS and magnetizability based on a simple physical interpretation was proposed. As such, the relationship was examined and clarified by numerical calculations. Moreover, the analytical derivation of the relation between magnetic shieldin ...
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