Brooks BR - Search Results

1

Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations.

Woodcock HL 3rd, Hodošček M, Gilbert ATB, Gill PMW, Schaefer HF 3rd, Brooks BR. Woodcock HL 3rd, et al. Among authors: brooks br. J Comput Chem. 2007 Jul 15;28(9):1485-1502. doi: 10.1002/jcc.20587. J Comput Chem. 2007. PMID: 17334987

2

Catalytic mechanism of aldose reductase studied by the combined potentials of quantum mechanics and molecular mechanics.

Lee YS, Hodoscek M, Brooks BR, Kador PF. Lee YS, et al. Among authors: brooks br. Biophys Chem. 1998 Mar 9;70(3):203-16. doi: 10.1016/s0301-4622(97)00115-4. Biophys Chem. 1998. PMID: 9546197

3

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. Among authors: brooks br. J Phys Chem A. 2006 Sep 14;110(36):10633-42. doi: 10.1021/jp062407h. J Phys Chem A. 2006. PMID: 16956246

4

Carbene stabilization by aryl substituents. Is bigger better?

Woodcock HL, Moran D, Brooks BR, Schleyer PV, Schaefer HF 3rd. Woodcock HL, et al. Among authors: brooks br. J Am Chem Soc. 2007 Mar 28;129(12):3763-70. doi: 10.1021/ja068899t. Epub 2007 Feb 28. J Am Chem Soc. 2007. PMID: 17326641

5

Ab initio modeling of glycosyl torsions and anomeric effects in a model carbohydrate: 2-ethoxy tetrahydropyran.

Woodcock HL, Moran D, Pastor RW, MacKerell AD Jr, Brooks BR. Woodcock HL, et al. Among authors: brooks br. Biophys J. 2007 Jul 1;93(1):1-10. doi: 10.1529/biophysj.106.099986. Biophys J. 2007. PMID: 17554075 Free PMC article.

6

Exploring SCC-DFTB paths for mapping QM/MM reaction mechanisms.

Woodcock HL, Hodoscek M, Brooks BR. Woodcock HL, et al. Among authors: brooks br. J Phys Chem A. 2007 Jul 5;111(26):5720-8. doi: 10.1021/jp0714217. Epub 2007 Jun 8. J Phys Chem A. 2007. PMID: 17555303

7

Collective and noncollective models of NMR relaxation in lipid vesicles and multilayers.

Klauda JB, Eldho NV, Gawrisch K, Brooks BR, Pastor RW. Klauda JB, et al. Among authors: brooks br. J Phys Chem B. 2008 May 15;112(19):5924-9. doi: 10.1021/jp075641w. Epub 2008 Jan 8. J Phys Chem B. 2008. PMID: 18179193

8

Langevin network model of myosin.

Miller BT, Zheng W, Venable RM, Pastor RW, Brooks BR. Miller BT, et al. Among authors: brooks br. J Phys Chem B. 2008 May 15;112(19):6274-81. doi: 10.1021/jp077042v. Epub 2008 Mar 1. J Phys Chem B. 2008. PMID: 18311963

9

Pathways and populations: stereoelectronic insights into the exocyclic torsion of 5-(hydroxymethyl)tetrahydropyran.

Woodcock HL, Brooks BR, Pastor RW. Woodcock HL, et al. Among authors: brooks br. J Am Chem Soc. 2008 May 21;130(20):6345-7. doi: 10.1021/ja077633z. Epub 2008 Apr 29. J Am Chem Soc. 2008. PMID: 18444612 Free PMC article.

10

Molecular dynamics simulations of perylene and tetracene librations: comparison with femtosecond upconversion data.

Rosales T, Xu J, Wu X, Hodoscek M, Callis P, Brooks BR, Knutson JR. Rosales T, et al. Among authors: brooks br. J Phys Chem A. 2008 Jun 26;112(25):5593-7. doi: 10.1021/jp7117289. Epub 2008 May 29. J Phys Chem A. 2008. PMID: 18507364 Free PMC article.

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