Search Results - "Riley, Kevin E"

On the Importance and Origin of Aromatic Interactions in Chemistry and Biodisciplines by Riley, Kevin E, Hobza, Pavel

“…Aromatic systems contain both σ- and π-electrons, which in turn constitute σ- and π-molecular orbitals (MOs). In discussing the properties of these systems,…”
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S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures by Řezáč, Jan, Riley, Kevin E, Hobza, Pavel

“…With numerous new quantum chemistry methods being developed in recent years and the promise of even more new methods to be developed in the near future, it is…”
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Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules by Řezáč, Jan, Riley, Kevin E, Hobza, Pavel

“…We present a set of 40 noncovalent complexes of organic halides, halohydrides, and halogen molecules where the halogens participate in a variety of interaction…”
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Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries by Řezáč, Jan, Riley, Kevin E, Hobza, Pavel

“…We present two extensions of the recently published S66 data set [Řezáč, Riley, Hobza; DOI: 10.1021/ct2002946]. Interaction energies for the equilibrium…”
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Nature and magnitude of aromatic stacking of nucleic acid bases by Sponer, Jirí, Riley, Kevin E, Hobza, Pavel

“…This review summarises recent advances in quantum chemical calculations of base-stacking forces in nucleic acids. We explain in detail the very complex…”
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Ligands of Therapeutic Utility for the Liver X Receptors by Komati, Rajesh, Spadoni, Dominick, Zheng, Shilong, Sridhar, Jayalakshmi, Riley, Kevin E, Wang, Guangdi

“…Liver X receptors (LXRs) have been increasingly recognized as a potential therapeutic target to treat pathological conditions ranging from vascular and…”
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Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions by Riley, Kevin E, Platts, James A, Řezáč, Jan, Hobza, Pavel, Hill, J. Grant

“…For many years, MP2 served as the principal method for the treatment of noncovalent interactions. Until recently, this was the only technique that could be…”
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Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds by Riley, Kevin E., Murray, Jane S., Fanfrlík, Jindřich, Řezáč, Jan, Solá, Ricardo J., Concha, Monica C., Ramos, Felix M., Politzer, Peter

“…In a previous study we investigated the effects of aromatic fluorine substitution on the strengths of the halogen bonds in halobenzene…acetone complexes (halo…”
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Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine by Riley, Kevin E., Murray, Jane S., Fanfrlík, Jindřich, Řezáč, Jan, Solá, Ricardo J., Concha, Monica C., Ramos, Felix M., Politzer, Peter

“…In the past several years, halogen bonds have been shown to be relevant in crystal engineering and biomedical applications. One of the reasons for the utility…”
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On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X−H···π): WFT and DFT Calculations by Riley, Kevin E, Pitoňák, Michal, Černý, Jiří, Hobza, Pavel

“…The strengths of noncovalent interactions are generally very sensitive to a number of geometric parameters. Among the most important of these parameters is the…”
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Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties by Riley, Kevin E, Op't Holt, Bryan T, Merz, Kenneth M

“…The reliable prediction of molecular properties is a vital task of computational chemistry. In recent years, density functional theory (DFT) has become a…”
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Another role of proline: stabilization interactions in proteins and protein complexes concerning proline and tryptophane by Biedermannova, Lada, E Riley, Kevin, Berka, Karel, Hobza, Pavel, Vondrasek, Jiri

“…Proline-tryptophan complexes derived from experimental structures are investigated by quantum chemical procedures known to properly describe the London…”
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MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration by Sedlak, Robert, Riley, Kevin E., Řezáč, Jan, Pitoňák, Michal, Hobza, Pavel

“…The performance of the second‐order Møller–Plesset perturbation theory MP2.5 and MP2.X methods, tested on the S22, S66, X40, and other benchmark datasets is…”
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Strength and Character of R–X···π Interactions Involving Aromatic Amino Acid Sidechains in Protein-Ligand Complexes Derived from Crystal Structures in the Protein Data Bank by Riley, Kevin, Tran, Khanh-An

“…Here, we investigate the strengths of R-X•••π interactions, involving both chlorine and bromine, in model systems derived from protein-ligand complexes found…”
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Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses by Riley, Kevin E, Hobza, Pavel

“…In recent years it has been recognized that, because of their unique properties, halogen bonds have tremendous potential in the development of new…”
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Noncovalent interactions in biochemistry by Riley, Kevin E., Hobza, Pavel

“…Noncovalent interactions are known to play a key role in biochemistry. The knowledge of stabilization (relative) energies and their components is very…”
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Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent Complexes by Černý, Jiří, Pitoňák, Michal, Riley, Kevin E, Hobza, Pavel

“…In this paper, we focus on the performance of popular WFT (MP2, MP2.5, MP3, SCS(MI)-MP2, CCSD(T)) and DFT (M06-2X, TPSS-D) methods in optimizations of…”
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Experiences with an Inquiry-Based Ionic Liquid Module in an Undergraduate Physical Chemistry Laboratory by Riley, Kevin E., Dutta, Samrat

“…The topic of ionic liquids is typically not taught at the undergraduate level. Many properties, such as conductivity, vapor pressure, and viscosity, of these…”
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σ-Holes, π-holes and electrostatically-driven interactions by Murray, Jane S., Lane, Pat, Clark, Timothy, Riley, Kevin E., Politzer, Peter

“…A positive π-hole is a region of positive electrostatic potential that is perpendicular to a portion of a molecular framework. It is the counterpart of a…”
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Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories by Riley, Kevin E, Pitoňák, Michal, Jurečka, Petr, Hobza, Pavel

“…Riley et al discuss the stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density…”
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