Resolution of Identity Density Functional Theory Augmented with an Empirical Dispersion Term (RI-DFT-D): A Promising Tool for Studying Isolated Small Peptides
- 25 January 2007
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 111 (6) , 1146-1154
- https://doi.org/10.1021/jp066504m
Abstract
Resolution of identity standard density functional theory augmented with a damped empirical dispersion term (RI-DFT-D) calculations have been carried out on a set of lowest energy minima of tryptophyl−glycine (Trp−Gly) and tryptophyl−glycyl−glycine (Trp−Gly−Gly) peptides. RI-DFT-D (TPSS/TZVP) results are in excellent agreement with benchmark data based on the CCSD(T) method. Experimental spectra could be assigned according to the calculated IR frequencies. Central processing unit (CPU) time requirements are only slightly higher than those needed for the DFT calculations. Consequently, RI-DFT-D theory seems to be a promising methodology for studying oligopeptides with accuracy comparable to ab initio quantum chemical calculations.Keywords
This publication has 27 references indexed in Scilit:
- 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 CalculationsThe Journal of Physical Chemistry B, 2006
- Molecular Conformations and Relative Stabilities Can Be as Demanding of the Electronic Structure Method as Intermolecular CalculationsThe Journal of Physical Chemistry A, 2005
- Structure and IR Spectrum of Phenylalanyl–Glycyl–Glycine Tripetide in the Gas‐Phase: IR/UV Experiments, Ab Initio Quantum Chemical Calculations, and Molecular Dynamic SimulationsChemistry – A European Journal, 2005
- Stabilization Energies of the Hydrogen-Bonded and Stacked Structures of Nucleic Acid Base Pairs in the Crystal Geometries of CG, AT, and AC DNA Steps and in the NMR Geometry of the 5‘-d(GCGAAGC)-3‘ Hairpin: Complete Basis Set Calculations at the MP2 and CCSD(T) LevelsThe Journal of Physical Chemistry A, 2005
- Accurate description of van der Waals complexes by density functional theory including empirical correctionsJournal of Computational Chemistry, 2004
- Conformers of the peptides glycine-tryptophan, tryptophan-glycine and tryptophan-glycine-glycine as revealed by double resonance laser spectroscopyPhysical Chemistry Chemical Physics, 2004
- Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and SolidsPhysical Review Letters, 2003
- Hoogsteen and Stacked Structures of the 9-Methyladenine···1-Methylthymine Pair Are Populated Equally at Experimental Conditions: Ab Initio and Molecular Dynamics StudyThe Journal of Physical Chemistry A, 2001
- Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functionsThe Journal of Chemical Physics, 1992
- Density-functional exchange-energy approximation with correct asymptotic behaviorPhysical Review A, 1988