27 results on '"Riley, Kevin E."'
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2. Erratum to “S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures”
3. Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods
4. Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
5. On the Importance and Origin of Aromatic Interactions in Chemistry and Biodisciplines
6. Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions
7. Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent Complexes
8. Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries
9. Strength and Character of Halogen Bonds in Protein–Ligand Complexes
10. S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
11. On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H···π): WFT and DFT Calculations
12. Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
13. On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X−H···π): WFT and DFT Calculations
14. Representative Amino Acid Side Chain Interactions in Proteins. A Comparison of Highly Accurate Correlated ab Initio Quantum Chemical and Empirical Potential Procedures
15. Reference Quantum Chemical Calculations on RNA Base Pairs Directly Involving the 2′-OH Group of Ribose
16. Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone
17. A DFT−D Investigation of the Mechanisms for Activation of the Wild-Type and S810L Mutated Mineralocorticoid Receptor by Steroid Hormones
18. Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses
19. Assessment of the MP2 Method, along with Several Basis Sets, for the Computation of Interaction Energies of Biologically Relevant Hydrogen Bonded and Dispersion Bound Complexes
20. Assessment of Density Functional Theory Methods for the Computation of Heats of Formation and Ionization Potentials of Systems Containing Third Row Transition Metals
21. An ab Initio Investigation of the Interactions Involving the Aromatic Group of the Set of Fluorinated N-(4-Sulfamylbenzoyl)benzylamine Inhibitors and Human Carbonic Anhydrase II
22. Insights into the Strength and Origin of Halogen Bonding: The Halobenzene−Formaldehyde Dimer
23. Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties
24. Role of Solvation in the Energy Stabilization Inside the Hydrophobic Core of the Protein Rubredoxin
25. Effects of Fluorine Substitution on the Edge-to-Face Interaction of the Benzene Dimer
26. Accurate Atomic and Molecular Calculations without Gradient Corrections: Scaled SVWNV Density Functional
27. Pairwise Decomposition of Residue Interaction Energies Using Semiempirical Quantum Mechanical Methods in Studies of Protein−Ligand Interaction
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