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Results: 1 to 20 of 90

1.

Water absorbed by polyaniline emeraldine tends to organize, forming nanodrops.

Casanovas J, Canales M, Fabregat G, Meneguzzi A, Alemán C.

J Phys Chem B. 2012 Jun 21;116(24):7342-50. doi: 10.1021/jp300426b. Epub 2012 Jun 12.

PMID:
22690647
[PubMed]
2.

Modeling of amorphous polyaniline emeraldine base.

Canales M, Curcó D, Alemán C.

J Phys Chem B. 2010 Aug 5;114(30):9771-7. doi: 10.1021/jp1052584.

PMID:
20666520
[PubMed]
3.

Ions in size-selected aqueous nanodrops: sequential water molecule binding energies and effects of water on ion fluorescence.

Donald WA, Leib RD, Demireva M, Williams ER.

J Am Chem Soc. 2011 Nov 23;133(46):18940-9. doi: 10.1021/ja208072z. Epub 2011 Nov 2.

PMID:
21999364
[PubMed]
4.

Treatment of dilute clusters of methanol and water by ab initio quantum mechanical calculations.

Ruckenstein E, Shulgin IL, Tilson JL.

J Phys Chem A. 2005 Feb 10;109(5):807-15.

PMID:
16838951
[PubMed - indexed for MEDLINE]
5.

Dynamics of energy transfer in collisions of O(3P) atoms with a 1-decanethiol self-assembled monolayer surface.

Tasić US, Yan T, Hase WL.

J Phys Chem B. 2006 Jun 22;110(24):11863-77.

PMID:
16800489
[PubMed]
6.

Substrate binding and catalytic mechanism in phospholipase C from Bacillus cereus: a molecular mechanics and molecular dynamics study.

da Graça Thrige D, Buur JR, Jørgensen FS.

Biopolymers. 1997 Sep;42(3):319-36.

PMID:
9279125
[PubMed - indexed for MEDLINE]
7.

Quantifying the role of water in protein-carbohydrate interactions.

Tschampel SM, Woods RJ.

J Phys Chem A. 2003 Oct 30;107(43):9175-81.

PMID:
16906231
[PubMed]
Free PMC Article
8.

Theoretical study of the ligand-CYP2B4 complexes: effect of structure on binding free energies and heme spin state.

Harris DL, Park JY, Gruenke L, Waskell L.

Proteins. 2004 Jun 1;55(4):895-914. Erratum in: Proteins. 2004 Nov 15;57(3):643.

PMID:
15146488
[PubMed - indexed for MEDLINE]
9.
10.

Quantum mechanics study and Monte Carlo simulation on the hydrolytic deamination of 5-methylcytosine glycol.

Chen ZQ, Zhang CH, Kim CK, Xue Y.

Phys Chem Chem Phys. 2011 Apr 14;13(14):6471-83. doi: 10.1039/c0cp02783a. Epub 2011 Mar 7.

PMID:
21380473
[PubMed - indexed for MEDLINE]
11.

Mapping the energetics of water-protein and water-ligand interactions with the "natural" HINT forcefield: predictive tools for characterizing the roles of water in biomolecules.

Amadasi A, Spyrakis F, Cozzini P, Abraham DJ, Kellogg GE, Mozzarelli A.

J Mol Biol. 2006 Apr 21;358(1):289-309. Epub 2006 Feb 2.

PMID:
16497327
[PubMed - indexed for MEDLINE]
12.

Calculation of solvation free energies of charged solutes using mixed cluster/continuum models.

Bryantsev VS, Diallo MS, Goddard WA 3rd.

J Phys Chem B. 2008 Aug 14;112(32):9709-19. doi: 10.1021/jp802665d. Epub 2008 Jul 23.

PMID:
18646800
[PubMed - indexed for MEDLINE]
13.

Nature of molecular interactions of peptides with gold, palladium, and Pd-Au bimetal surfaces in aqueous solution.

Heinz H, Farmer BL, Pandey RB, Slocik JM, Patnaik SS, Pachter R, Naik RR.

J Am Chem Soc. 2009 Jul 22;131(28):9704-14. doi: 10.1021/ja900531f.

PMID:
19552440
[PubMed - indexed for MEDLINE]
14.

Relative binding affinities of distamycin and its analog to d(CGCAAGTTGGC).d(GCCAACTTGCG): comparison of simulation results with experiment.

Singh SB, Wemmer DE, Kollman PA.

Proc Natl Acad Sci U S A. 1994 Aug 2;91(16):7673-7.

PMID:
8052641
[PubMed - indexed for MEDLINE]
Free PMC Article
15.

Mechanism of the hydration of carbon dioxide: direct participation of H2O versus microsolvation.

Nguyen MT, Matus MH, Jackson VE, Vu TN, Rustad JR, Dixon DA.

J Phys Chem A. 2008 Oct 16;112(41):10386-98. doi: 10.1021/jp804715j. Epub 2008 Sep 25.

PMID:
18816037
[PubMed - indexed for MEDLINE]
16.

Leading RNA tertiary interactions: structures, energies, and water insertion of A-minor and P-interactions. A quantum chemical view.

Sponer JE, Réblova K, Mokdad A, Sychrovský V, Leszczynski J, Sponer J.

J Phys Chem B. 2007 Aug 2;111(30):9153-64. Epub 2007 Jun 29.

PMID:
17602515
[PubMed - indexed for MEDLINE]
17.

The effect of water displacement on binding thermodynamics: concanavalin A.

Li Z, Lazaridis T.

J Phys Chem B. 2005 Jan 13;109(1):662-70.

PMID:
16851059
[PubMed - indexed for MEDLINE]
18.

FTIR and ab initio study of the 1/1 complex between water and carbon dioxide in solid nitrogen.

Schriver A, Schriver-Mazzuoli L, Chaquin P, Dumont E.

J Phys Chem A. 2006 Jan 12;110(1):51-6.

PMID:
16392839
[PubMed - indexed for MEDLINE]
19.

Probing the transition from hydrophilic to hydrophobic solvation with atomic scale resolution.

Pham VT, Penfold TJ, van der Veen RM, Lima F, El Nahhas A, Johnson SL, Beaud P, Abela R, Bressler C, Tavernelli I, Milne CJ, Chergui M.

J Am Chem Soc. 2011 Aug 17;133(32):12740-8. doi: 10.1021/ja203882y. Epub 2011 Jul 25.

PMID:
21740023
[PubMed - indexed for MEDLINE]
20.

Quantum-chemical and empirical calculations on phospholipids, III. Hydration of the dimethylphosphate anion.

Frischleder H, Gleichmann S, Krahl R.

Chem Phys Lipids. 1977 Jun;19(2):144-9.

PMID:
880728
[PubMed - indexed for MEDLINE]

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