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Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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β‐turn tendency in N‐methylated peptides with dehydrophenylalanine residue: DFT study
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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
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Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study
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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
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Effect of the damping function in dispersion corrected density functional theory
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Spin‐component‐scaled electron correlation methods
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Recent developments and applications of the CHARMM force fields
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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 functionals
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A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models
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Assessing the Performance of Popular Quantum Mechanics and Molecular Mechanics Methods and Revealing the Sequence-Dependent Energetic Features Using 100 Tetrapeptide Models
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Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
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Determination of Barrier Heights for Proton Exchange in Small Water, Ammonia, and Hydrogen Fluoride Clusters with G4(MP2)-Type, MP n , and SCS-MP n Procedures—A Caveat
inferredcites →https://doi.org/10.1021/ja962310gopenalex-snapshot
Accurate ab Initio Quantum Chemical Determination of the Relative Energetics of Peptide Conformations and Assessment of Empirical Force Fields
inferredcites →https://doi.org/10.1021/jp070589popenalex-snapshot
Is Spin-Component Scaled Second-Order Møller−Plesset Perturbation Theory an Appropriate Method for the Study of Noncovalent Interactions in Molecules?
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Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods
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Scope and limitations of the SCS-MP2 method for stacking and hydrogen bonding interactions
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Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field
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inferredcites →https://doi.org/10.1039/c1cp22592hopenalex-snapshot
DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections
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Semiempirical hybrid density functional with perturbative second-order correlation
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General orbital invariant MP2-F12 theory
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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The MP2 limit correction applied to coupled cluster calculations of the electronic dissociation energies of the hydrogen fluoride and water dimers
inferredcites →https://doi.org/10.1371/journal.pone.0041117openalex-snapshot
The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds
inferredcites →https://doi.org/10.2478/s11532-011-0136-1openalex-snapshot
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What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Evaluation of the performance of MP4-based procedures for a wide range of thermochemical and kinetic properties
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