Sherrill CD - Search Results

1

Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions.

Burns LA, Marshall MS, Sherrill CD. Burns LA, et al. Among authors: sherrill cd. J Chem Theory Comput. 2014 Jan 14;10(1):49-57. doi: 10.1021/ct400149j. Epub 2013 Dec 13. J Chem Theory Comput. 2014. PMID: 26579890 No abstract available.

2

Assessment of standard force field models against high-quality ab initio potential curves for prototypes of pi-pi, CH/pi, and SH/pi interactions.

Sherrill CD, Sumpter BG, Sinnokrot MO, Marshall MS, Hohenstein EG, Walker RC, Gould IR. Sherrill CD, et al. J Comput Chem. 2009 Nov 15;30(14):2187-93. doi: 10.1002/jcc.21226. J Comput Chem. 2009. PMID: 19242959

3

Potential energy curves for cation-pi interactions: off-axis configurations are also attractive.

Marshall MS, Steele RP, Thanthiriwatte KS, Sherrill CD. Marshall MS, et al. Among authors: sherrill cd. J Phys Chem A. 2009 Dec 3;113(48):13628-32. doi: 10.1021/jp906086x. J Phys Chem A. 2009. PMID: 19886621

4

Basis set consistent revision of the S22 test set of noncovalent interaction energies.

Takatani T, Hohenstein EG, Malagoli M, Marshall MS, Sherrill CD. Takatani T, et al. Among authors: sherrill cd. J Chem Phys. 2010 Apr 14;132(14):144104. doi: 10.1063/1.3378024. J Chem Phys. 2010. PMID: 20405982

5

Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals.

Burns LA, Vázquez-Mayagoitia A, Sumpter BG, Sherrill CD. Burns LA, et al. Among authors: sherrill cd. J Chem Phys. 2011 Feb 28;134(8):084107. doi: 10.1063/1.3545971. J Chem Phys. 2011. PMID: 21361527

6

The energy computation paradox and ab initio protein folding.

Faver JC, Benson ML, He X, Roberts BP, Wang B, Marshall MS, Sherrill CD, Merz KM Jr. Faver JC, et al. Among authors: sherrill cd. PLoS One. 2011 Apr 25;6(4):e18868. doi: 10.1371/journal.pone.0018868. PLoS One. 2011. PMID: 21541343 Free PMC article.

7

Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand Complexes.

Faver JC, Benson ML, He X, Roberts BP, Wang B, Marshall MS, Kennedy MR, Sherrill CD, Merz KM Jr. Faver JC, et al. Among authors: sherrill cd. J Chem Theory Comput. 2011 Mar 8;7(3):790-797. doi: 10.1021/ct100563b. J Chem Theory Comput. 2011. PMID: 21666841 Free PMC article.

8

Basis set convergence of the coupled-cluster correction, δ(MP2)(CCSD(T)): best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases.

Marshall MS, Burns LA, Sherrill CD. Marshall MS, et al. Among authors: sherrill cd. J Chem Phys. 2011 Nov 21;135(19):194102. doi: 10.1063/1.3659142. J Chem Phys. 2011. PMID: 22112061

9

Buckyplates and buckybowls: examining the effects of curvature on π-π interactions.

Kennedy MR, Burns LA, Sherrill CD. Kennedy MR, et al. Among authors: sherrill cd. J Phys Chem A. 2012 Dec 6;116(48):11920-6. doi: 10.1021/jp305700k. Epub 2012 Nov 27. J Phys Chem A. 2012. PMID: 23137341

10

Redox-linked conformational control of proton-coupled electron transfer: Y122 in the ribonucleotide reductase β2 subunit.

Offenbacher AR, Burns LA, Sherrill CD, Barry BA. Offenbacher AR, et al. Among authors: sherrill cd. J Phys Chem B. 2013 Jul 18;117(28):8457-68. doi: 10.1021/jp404757r. Epub 2013 Jul 3. J Phys Chem B. 2013. PMID: 23822111 Free PMC article.

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