MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration-Reference-Cited by-同舟云学术

MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration

Published:2013-01-11 Issue:4 Volume:14 Page:698-707
ISSN:1439-4235
Container-title:ChemPhysChem
language:en
Short-container-title:ChemPhysChem

Author:

Sedlak Robert¹²,Riley Kevin E.³,Řezáč Jan¹,Pitoňák Michal⁴⁵,Hobza Pavel¹⁶

Affiliation:

1. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, 166 10 Prague (Czech Republic)

2. Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Albertov 6, 128 43 Prague (Czech Republic)

3. Xavier University of Louisiana, 1 Drexel Drive, New Orleans, Louisiana 70125 (USA)

4. Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Mlynská Dolina, 842 15 Bratislava (Slovak Republic)

5. Computing Center of the Slovak Academy of Sciences, Dúbravská cesta č. 9, 845 35 Bratislava (Slovak Republic)

6. Regional Center of Advanced Technologies and Materials, Department of Physical Chemistry, Palacký University, 771 46 Olomouc (Czech Republic)

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Atomic and Molecular Physics, and Optics

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/cphc.201200850

Reference45 articles.

1. Unexpectedly Strong Energy Stabilization Inside the Hydrophobic Core of Small Protein Rubredoxin Mediated by Aromatic Residues: Correlated Ab Initio Quantum Chemical Calculations

2. Role of Solvation in the Energy Stabilization Inside the Hydrophobic Core of the Protein Rubredoxin

3. Dispersion Interactions Govern the Strong Thermal Stability of a Protein

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

5. Intermolecular interactions between medium-sized systems. Nonempirical and empirical calculations of interaction energies. Successes and failures

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