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Items: 18

1.

Intramolecular Natural Energy Decomposition Analysis: Applications to the Rational Design of Foldamers.

Sproviero EM.

J Comput Chem. 2018 Jul 30;39(20):1367-1386. doi: 10.1002/jcc.25127.

PMID:
29962063
2.
3.
4.

Opsin Effect on the Electronic Structure of the Retinylidene Chromophore in Rhodopsin.

Sproviero EM.

J Chem Theory Comput. 2015 Mar 10;11(3):1206-19. doi: 10.1021/ct500612n.

PMID:
26579769
5.

Reversible visible-light photooxidation of an oxomanganese water-oxidation catalyst covalently anchored to TiO2 nanoparticles.

Li G, Sproviero EM, McNamara WR, Snoeberger RC 3rd, Crabtree RH, Brudvig GW, Batista VS.

J Phys Chem B. 2010 Nov 18;114(45):14214-22. doi: 10.1021/jp908925z. Epub 2009 Nov 19.

PMID:
19924873
6.

The MoD-QM/MM methodology for structural refinement of photosystem II and other biological macromolecules.

Sproviero EM, Newcomer MB, Gascón JA, Batista ER, Brudvig GW, Batista VS.

Photosynth Res. 2009 Nov-Dec;102(2-3):455-70. doi: 10.1007/s11120-009-9467-6. Review.

7.

Computational studies of the O(2)-evolving complex of photosystem II and biomimetic oxomanganese complexes.

Sproviero EM, Gascón JA, McEvoy JP, Brudvig GW, Batista VS.

Coord Chem Rev. 2008 Feb;252(3-4):395-415.

8.

Computational insights into the O2-evolving complex of photosystem II.

Sproviero EM, McEvoy JP, Gascón JA, Brudvig GW, Batista VS.

Photosynth Res. 2008 Jul;97(1):91-114. doi: 10.1007/s11120-008-9307-0. Epub 2008 May 16. Review.

9.

A model of the oxygen-evolving center of photosystem II predicted by structural refinement based on EXAFS simulations.

Sproviero EM, Gascón JA, McEvoy JP, Brudvig GW, Batista VS.

J Am Chem Soc. 2008 May 28;130(21):6728-30. doi: 10.1021/ja801979n. Epub 2008 May 6.

10.

Quantum mechanics/molecular mechanics study of the catalytic cycle of water splitting in photosystem II.

Sproviero EM, Gascón JA, McEvoy JP, Brudvig GW, Batista VS.

J Am Chem Soc. 2008 Mar 19;130(11):3428-42. doi: 10.1021/ja076130q. Epub 2008 Feb 22.

PMID:
18290643
11.

QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II.

Sproviero EM, Shinopoulos K, Gascón JA, McEvoy JP, Brudvig GW, Batista VS.

Philos Trans R Soc Lond B Biol Sci. 2008 Mar 27;363(1494):1149-56; discussion 1156. Review.

12.

Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II.

Sproviero EM, Gascón JA, McEvoy JP, Brudvig GW, Batista VS.

Curr Opin Struct Biol. 2007 Apr;17(2):173-80. Epub 2007 Mar 28. Review.

PMID:
17395452
13.

QM/MM Models of the O2-Evolving Complex of Photosystem II.

Sproviero EM, Gascón JA, McEvoy JP, Brudvig GW, Batista VS.

J Chem Theory Comput. 2006 Jul;2(4):1119-34. doi: 10.1021/ct060018l.

PMID:
26633071
14.

Computational studies of the primary phototransduction event in visual rhodopsin.

Gascón JA, Sproviero EM, Batista VS.

Acc Chem Res. 2006 Mar;39(3):184-93.

PMID:
16548507
15.

Density functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields.

Leung K, Rempe SB, Schultz PA, Sproviero EM, Batista VS, Chandross ME, Medforth CJ.

J Am Chem Soc. 2006 Mar 22;128(11):3659-68.

PMID:
16536538
16.

Characterization of synthetic oxomanganese complexes and the inorganic core of the O2-evolving complex in photosystem II: evaluation of the DFT/B3LYP level of theory.

Sproviero EM, Gascon JA, McEvoy JP, Brudvig GW, Batista VS.

J Inorg Biochem. 2006 Apr;100(4):786-800. Epub 2006 Feb 28.

PMID:
16510187
17.

QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin.

Gascón JA, Sproviero EM, Batista VS.

J Chem Theory Comput. 2005 Jul;1(4):674-85. doi: 10.1021/ct0500850.

PMID:
26641690
18.

Sodium-retaining activity of some natural and synthetic 21-deoxysteroids.

Burton G, Galigniana M, De Lavallaz S, Brachet-Cota AL, Sproviero EM, Ghini AA, Lantos CP, Damasco MC.

Mol Pharmacol. 1995 Mar;47(3):535-43.

PMID:
7700251

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