Format
Sort by

Send to

Choose Destination

Links from PubMed

Items: 1 to 20 of 117

1.

Examination of tyrosine/adenine stacking interactions in protein complexes.

Copeland KL, Pellock SJ, Cox JR, Cafiero ML, Tschumper GS.

J Phys Chem B. 2013 Nov 14;117(45):14001-8. doi: 10.1021/jp408027j. Epub 2013 Oct 30.

PMID:
24171662
2.

Probing phenylalanine/adenine pi-stacking interactions in protein complexes with explicitly correlated and CCSD(T) computations.

Copeland KL, Anderson JA, Farley AR, Cox JR, Tschumper GS.

J Phys Chem B. 2008 Nov 13;112(45):14291-5. doi: 10.1021/jp805528v. Epub 2008 Oct 16.

PMID:
18922031
5.

Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.

Nagy PI, Erhardt PW.

J Phys Chem A. 2008 May 8;112(18):4342-54. doi: 10.1021/jp7108847. Epub 2008 Mar 29.

PMID:
18373368
6.

Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations.

Hobza P, Sponer J.

J Am Chem Soc. 2002 Oct 2;124(39):11802-8.

PMID:
12296748
7.

Basis set dependence of higher-order correlation effects in π-type interactions.

Carrell EJ, Thorne CM, Tschumper GS.

J Chem Phys. 2012 Jan 7;136(1):014103. doi: 10.1063/1.3671950.

PMID:
22239765
8.

Calculations on noncovalent interactions and databases of benchmark interaction energies.

Hobza P.

Acc Chem Res. 2012 Apr 17;45(4):663-72. doi: 10.1021/ar200255p. Epub 2012 Jan 6. Review.

PMID:
22225511
9.

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

Pitonák M, Riley KE, Neogrády P, Hobza P.

Chemphyschem. 2008 Aug 4;9(11):1636-44. doi: 10.1002/cphc.200800286.

PMID:
18574830
10.

Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.

Mackie ID, DiLabio GA.

J Chem Phys. 2011 Oct 7;135(13):134318. doi: 10.1063/1.3643839.

PMID:
21992316
11.

The amino group in adenine: MP2 and CCSD(T) complete basis set limit calculations of the planarization barrier and DFT/B3LYP study of the anharmonic frequencies of adenine.

Zierkiewicz W, Komorowski L, Michalska D, Cerny J, Hobza P.

J Phys Chem B. 2008 Dec 25;112(51):16734-40. doi: 10.1021/jp8058118.

PMID:
19367910
12.

Accurately characterizing the pi-pi interaction energies of indole-benzene complexes.

Geng Y, Takatani T, Hohenstein EG, Sherrill CD.

J Phys Chem A. 2010 Mar 18;114(10):3576-82. doi: 10.1021/jp9099495.

PMID:
20175508
14.

Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions.

Morgado CA, Jurecka P, Svozil D, Hobza P, Sponer J.

Phys Chem Chem Phys. 2010 Apr 14;12(14):3522-34. doi: 10.1039/b924461a. Epub 2010 Feb 12.

PMID:
20336251
15.

Stacking and spreading interaction in N-heteroaromatic systems.

Mishra BK, Arey JS, Sathyamurthy N.

J Phys Chem A. 2010 Sep 16;114(36):9606-16. doi: 10.1021/jp908941u.

PMID:
20166747
16.

Noncovalent interactions involving histidine: the effect of charge on pi-pi stacking and T-shaped interactions with the DNA nucleobases.

Churchill CD, Wetmore SD.

J Phys Chem B. 2009 Dec 10;113(49):16046-58. doi: 10.1021/jp907887y.

PMID:
19904910
17.

Stabilisation energy of C(6)H(6)...C(6)X(6) (X = F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels.

Pluhácková K, Jurecka P, Hobza P.

Phys Chem Chem Phys. 2007 Feb 14;9(6):755-60. Epub 2006 Dec 19.

PMID:
17268688
18.

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.

Jurecka P, Sponer J, Cerný J, Hobza P.

Phys Chem Chem Phys. 2006 May 7;8(17):1985-93. Epub 2006 Mar 7.

PMID:
16633685
19.

Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices.

Copeland KL, Tschumper GS.

J Chem Theory Comput. 2012 May 8;8(5):1646-56. doi: 10.1021/ct300132e. Epub 2012 Apr 10.

PMID:
26593658
Items per page

Supplemental Content

Write to the Help Desk