Larkin JD - Search Results

1

Modeling Boronic Acid Based Fluorescent Saccharide Sensors: Computational Investigation of d-Fructose Binding to Dimethylaminomethylphenylboronic Acid.

Kearns FL, Robart C, Kemp MT, Vankayala SL, Chapin BM, Anslyn EV, Woodcock HL, Larkin JD. Kearns FL, et al. Among authors: larkin jd. J Chem Inf Model. 2019 May 28;59(5):2150-2158. doi: 10.1021/acs.jcim.8b00987. Epub 2019 Apr 22. J Chem Inf Model. 2019. PMID: 30908030 Free PMC article.

2

Disaggregation is a Mechanism for Emission Turn-On of ortho-Aminomethylphenylboronic Acid-Based Saccharide Sensors.

Chapin BM, Metola P, Vankayala SL, Woodcock HL, Mooibroek TJ, Lynch VM, Larkin JD, Anslyn EV. Chapin BM, et al. Among authors: larkin jd. J Am Chem Soc. 2017 Apr 19;139(15):5568-5578. doi: 10.1021/jacs.7b01755. Epub 2017 Apr 11. J Am Chem Soc. 2017. PMID: 28358506

3

CIFDock: A novel CHARMM-based flexible receptor-flexible ligand docking protocol.

Vankayala SL, Warrensford LC, Pittman AR, Pollard BC, Kearns FL, Larkin JD, Woodcock HL. Vankayala SL, et al. Among authors: larkin jd. J Comput Chem. 2022 Jan 15;43(2):84-95. doi: 10.1002/jcc.26759. Epub 2021 Nov 6. J Comput Chem. 2022. PMID: 34741467

4

Elucidating a chemical defense mechanism of Antarctic sponges: A computational study.

Vankayala SL, Kearns FL, Baker BJ, Larkin JD, Lee Woodcock H. Vankayala SL, et al. Among authors: larkin jd. J Mol Graph Model. 2017 Jan;71:104-115. doi: 10.1016/j.jmgm.2016.11.004. Epub 2016 Nov 10. J Mol Graph Model. 2017. PMID: 27894019

5

MSCALE: A General Utility for Multiscale Modeling.

Woodcock HL, Miller BT, Hodoscek M, Okur A, Larkin JD, Ponder JW, Brooks BR. Woodcock HL, et al. Among authors: larkin jd. J Chem Theory Comput. 2011 Apr 12;7(4):1208-1219. doi: 10.1021/ct100738h. J Chem Theory Comput. 2011. PMID: 21691425 Free PMC article.

6

Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian.

Ghysels A, Woodcock HL 3rd, Larkin JD, Miller BT, Shao Y, Kong J, Neck DV, Speybroeck VV, Waroquier M, Brooks BR. Ghysels A, et al. Among authors: larkin jd. J Chem Theory Comput. 2011 Feb 8;7(2):496-514. doi: 10.1021/ct100473f. Epub 2011 Jan 6. J Chem Theory Comput. 2011. PMID: 26596169

7

A Comparison of the Structure and Bonding in the Aliphatic Boronic R-B(OH)₂ and Borinic R-BH(OH) acids (R=H; NH₂, OH, and F): A Computational Investigation.

Rao NZ, Larkin JD, Bock CW. Rao NZ, et al. Among authors: larkin jd. Struct Chem. 2016 Aug;27(4):1081-1091. doi: 10.1007/s11224-015-0730-5. Epub 2015 Dec 30. Struct Chem. 2016. PMID: 29805241 Free PMC article.

8

Thermodynamics of boroxine formation from the aliphatic boronic acid monomers R-B(OH)2 (R = H, H3C, H2N, HO, and F): a computational investigation.

Bhat KL, Markham GD, Larkin JD, Bock CW. Bhat KL, et al. Among authors: larkin jd. J Phys Chem A. 2011 Jul 7;115(26):7785-93. doi: 10.1021/jp202409m. Epub 2011 Jun 8. J Phys Chem A. 2011. PMID: 21650154 Free PMC article.

9

Monosubstituted Phenylboronic Acids, R-B(OH)₂ (R = C₆H₅, C₆H₄CH₃, C₆H₄NH₂, C₆H₄OH, and C₆H₄F): A Computational Investigation.

Rao NZ, Larkin JD, Bock CW. Rao NZ, et al. Among authors: larkin jd. Struct Chem. 2017 Aug;28(4):945-955. doi: 10.1007/s11224-016-0897-4. Epub 2016 Dec 15. Struct Chem. 2017. PMID: 29375238 Free PMC article.

10

Structure of the boronic acid dimer and the relative stabilities of its conformers.

Larkin JD, Bhat KL, Markham GD, Brooks BR, Schaefer HF 3rd, Bock CW. Larkin JD, et al. J Phys Chem A. 2006 Sep 14;110(36):10633-42. doi: 10.1021/jp062407h. J Phys Chem A. 2006. PMID: 16956246

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