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99 results
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Molecular model with quantum mechanical bonding information.
Bohórquez HJ, Boyd RJ, Matta CF. Bohórquez HJ, et al. Among authors: boyd rj. J Phys Chem A. 2011 Nov 17;115(45):12991-7. doi: 10.1021/jp204100z. Epub 2011 Sep 6. J Phys Chem A. 2011. PMID: 21894893
An Electron Density Source-Function Study of DNA Base Pairs in Their Neutral and Ionized Ground States.
Gatti C, Macetti G, Boyd RJ, Matta CF. Gatti C, et al. Among authors: boyd rj. J Comput Chem. 2018 Jul 5;39(18):1112-1128. doi: 10.1002/jcc.25222. Epub 2018 Apr 21. J Comput Chem. 2018. PMID: 29681131
Balancing Exchange Mixing in Density-Functional Approximations for Iron Porphyrin.
Berryman VE, Boyd RJ, Johnson ER. Berryman VE, et al. Among authors: boyd rj. J Chem Theory Comput. 2015 Jul 14;11(7):3022-8. doi: 10.1021/acs.jctc.5b00203. J Chem Theory Comput. 2015. PMID: 26575739
The Importance of the MM Environment and the Selection of the QM Method in QM/MM Calculations: Applications to Enzymatic Reactions.
Bushnell EA, Berryman VE, Gauld JW, Boyd RJ. Bushnell EA, et al. Among authors: boyd rj. Adv Protein Chem Struct Biol. 2015;100:153-85. doi: 10.1016/bs.apcsb.2015.06.008. Epub 2015 Jul 17. Adv Protein Chem Struct Biol. 2015. PMID: 26415844 Review.
The catalytic formation of leukotriene C4: a critical step in inflammatory processes.
MacDonald CA, Bushnell EA, Gauld JW, Boyd RJ. MacDonald CA, et al. Among authors: boyd rj. Phys Chem Chem Phys. 2014 Aug 14;16(30):16284-9. doi: 10.1039/c4cp01984a. Phys Chem Chem Phys. 2014. PMID: 24974917
Effect of amino acid ligands on the structure of iron porphyrins and their ability to bind oxygen.
Berryman VE, Baker MG, Boyd RJ. Berryman VE, et al. Among authors: boyd rj. J Phys Chem A. 2014 Jun 26;118(25):4565-74. doi: 10.1021/jp502541y. Epub 2014 Jun 17. J Phys Chem A. 2014. PMID: 24937766
Changing weak halogen bonds into strong ones through cooperativity with beryllium bonds.
Albrecht L, Boyd RJ, Mó O, Yáñez M. Albrecht L, et al. Among authors: boyd rj. J Phys Chem A. 2014 Jun 12;118(23):4205-13. doi: 10.1021/jp503229u. Epub 2014 May 30. J Phys Chem A. 2014. PMID: 24824460
Hydrogen bond cooperativity in water hexamers: atomic energy perspective of local stabilities.
Albrecht L, Chowdhury S, Boyd RJ. Albrecht L, et al. Among authors: boyd rj. J Phys Chem A. 2013 Oct 17;117(41):10790-9. doi: 10.1021/jp407371c. Epub 2013 Oct 8. J Phys Chem A. 2013. PMID: 24067198
Systematic study of the performance of density functional theory methods for prediction of energies and geometries of organoselenium compounds.
Heverly-Coulson GS, Boyd RJ. Heverly-Coulson GS, et al. Among authors: boyd rj. J Phys Chem A. 2011 May 12;115(18):4827-31. doi: 10.1021/jp201455f. Epub 2011 Apr 14. J Phys Chem A. 2011. PMID: 21491893
Electronic energy changes associated with Guanine quadruplex formation: an investigation at the atomic level.
Taylor A, Taylor J, Watson GW, Boyd RJ. Taylor A, et al. Among authors: boyd rj. J Phys Chem B. 2010 Aug 5;114(30):9833-9. doi: 10.1021/jp912013k. J Phys Chem B. 2010. PMID: 20614922
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