Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?

The DFT-D method is shown to yield interaction energies between biologically important groups to an accuracy comparable to that obtained using state-of-the-art ab initio methods.

[1]  S. Grimme,et al.  Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules. , 2006, Physical chemistry chemical physics : PCCP.

[2]  Jirí Cerný,et al.  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. , 2006, Physical chemistry chemical physics : PCCP.

[3]  F. J. Luque,et al.  Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps. , 2006, Chemistry.

[4]  James A. Platts,et al.  Hybrid density functional theory for π‐stacking interactions: Application to benzenes, pyridines, and DNA bases , 2006, J. Comput. Chem..

[5]  Pavel Hobza,et al.  Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study. , 2005, Chemistry.

[6]  Donald G Truhlar,et al.  Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions. , 2005, The journal of physical chemistry. A.

[7]  Pavel Hobza,et al.  Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues: correlated ab initio quantum chemical calculations. , 2005, Journal of the American Chemical Society.

[8]  Stefan Grimme,et al.  Accurate description of van der Waals complexes by density functional theory including empirical corrections , 2004, J. Comput. Chem..

[9]  Pavel Hobza,et al.  Accurate interaction energies of hydrogen-bonded nucleic acid base pairs. , 2004, Journal of the American Chemical Society.

[10]  Pavel Hobza,et al.  Potential Energy Surface of the Cytosine Dimer: MP2 Complete Basis Set Limit Interaction Energies, CCSD(T) Correction Term, and Comparison with the AMBER Force Field , 2004 .

[11]  Pavel Hobza,et al.  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 with experiment. , 2003, Journal of the American Chemical Society.

[12]  P. Hobza,et al.  Potential Energy and Free Energy Surfaces of All Ten Canonical and Methylated Nucleic Acid Base Pairs: Molecular Dynamics and Quantum Chemical ab Initio Studies , 2001 .

[13]  Feliu Maseras,et al.  IMOMM: A new integrated ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states , 1995, J. Comput. Chem..

[14]  A. Becke.  A New Mixing of Hartree-Fock and Local Density-Functional Theories , 1993 .

[15]  M. Levitt,et al.  Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme. , 1976, Journal of molecular biology.