Noncovalent interactions in biochemistry (Q58445117)

An overview of halogen bonding

21 January 2018

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Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses

21 January 2018

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True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison w

21 January 2018

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Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues: correlated ab initio quantum chemical calculations

21 January 2018

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Effect of solvent upon CH...O hydrogen bonds with implications for protein folding

21 January 2018

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Representative Amino Acid Side Chain Interactions in Proteins. A Comparison of Highly Accurate Correlated ab Initio Quantum Chemical and Empirical Potential Procedures

21 January 2018

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Role of solvation in the energy stabilization inside the hydrophobic core of the protein rubredoxin

21 January 2018

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Performance of the DFT-D method, paired with the PCM implicit solvation model, for the computation of interaction energies of solvated complexes of biological interest.

21 January 2018

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Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories.

21 January 2018

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Accurate theoretical chemistry with coupled pair models

21 January 2018

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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

21 January 2018

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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.

21 January 2018

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The origin of deficiency of the supermolecule second-order Moller-Plesset approach for evaluating interaction energies

21 January 2018

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Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy.

21 January 2018

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Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data

21 January 2018

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Is spin-component scaled second-order Møller-Plesset perturbation theory an appropriate method for the study of noncovalent interactions in molecules?

21 January 2018

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Spin-Component Scaling Methods for Weak and Stacking Interactions

21 January 2018

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Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method

21 January 2018

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Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactions

21 January 2018

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Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions

21 January 2018

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Density functional theory and molecular clusters

21 January 2018

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Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment

21 January 2018

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Accurate description of van der Waals complexes by density functional theory including empirical corrections

21 January 2018

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Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations

21 January 2018

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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

21 January 2018

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Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

21 January 2018

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Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes

21 January 2018

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Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

21 January 2018

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Application of the PM6 method to modeling the solid state

21 January 2018

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A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods

21 January 2018

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Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes

21 January 2018

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Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory

21 January 2018

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Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

21 January 2018

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Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine−Methyl Thymine: Comparison with Lower-Cost Alternatives

21 January 2018

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Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer.

21 January 2018

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An assessment of theoretical methods for nonbonded interactions: comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the methane dimer, benzene-methane, and benzene-H2S.

21 January 2018

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Basis Set Limit Coupled Cluster Study of H-Bonded Systems and Assessment of More Approximate Methods

21 January 2018

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Balance of Attraction and Repulsion in Nucleic-Acid Base Stacking: CCSD(T)/Complete-Basis-Set-Limit Calculations on Uracil Dimer and a Comparison with the Force-Field Description

21 January 2018

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On the Nature of Bonding in Lone Pair···π-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations

21 January 2018

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Substituent effects in parallel-displaced pi-pi interactions.

21 January 2018

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Effects of heteroatoms on aromatic pi-pi interactions: benzene-pyridine and pyridine dimer

21 January 2018

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The effect of multiple substituents on sandwich and T-shaped pi-pi interactions

21 January 2018

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Substituent effects in pi-pi interactions: sandwich and T-shaped configurations.

21 January 2018

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High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers

21 January 2018

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Estimates of the ab initio limit for pi-pi interactions: the benzene dimer

21 January 2018

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Performance of spin-component-scaled Møller-Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions

21 January 2018

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Estimates of the ab initio limit for sulfur-pi interactions: the H2S-benzene dimer

21 January 2018

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Density Functionals for Noncovalent Interaction Energies of Biological Importance

21 January 2018

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Density Functionals with Broad Applicability in Chemistry

21 January 2018

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Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur

21 January 2018

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Resolution of identity density functional theory augmented with an empirical dispersion term (RI-DFT-D): a promising tool for studying isolated small peptides.

21 January 2018

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Structure and IR spectrum of phenylalanyl-glycyl-glycine tripetide in the gas-phase: IR/UV experiments, ab initio quantum chemical calculations, and molecular dynamic simulations.

21 January 2018

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Phenylalanyl-Glycyl-Phenylalanine Tripeptide: A Model System for Aromatic−Aromatic Side Chain Interactions in Proteins

21 January 2018

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Structure of Isolated Tryptophyl-Glycine Dipeptide and Tryptophyl-Glycyl-Glycine Tripeptide: Ab Initio SCC-DFTB-D Molecular Dynamics Simulations and High-Level Correlated ab Initio Quantum Chemical Calculations

21 January 2018

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Potential-energy and free-energy surfaces of glycyl-phenylalanyl-alanine (GFA) tripeptide: experiment and theory

21 January 2018

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Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe-Gly-Phe tripeptide.

21 January 2018

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Comparison of ab initio and DFT electronic structure methods for peptides containing an aromatic ring: effect of dispersion and BSSE.

21 January 2018

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Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations.

21 January 2018

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IR/UV spectra and quantum chemical calculations of Trp-Ser: stacking interactions between backbone and indole side-chain

21 January 2018

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Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

21 January 2018

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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

21 January 2018

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On the reliability of the AMBER force field and its empirical dispersion contribution for the description of noncovalent complexes.

21 January 2018

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Hydrogen bonding and pi-stacking: how reliable are force fields? A critical evaluation of force field descriptions of nonbonded interactions

21 January 2018

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On the nature of DNA-duplex stability.

21 January 2018

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Double-Helical → Ladder Structural Transition in the B-DNA is Induced by a Loss of Dispersion Energy

21 January 2018

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Loss of dispersion energy changes the stability and folding/unfolding equilibrium of the Trp-cage protein.

21 January 2018

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