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Items: 1 to 20 of 244

1.

Identification of active sites of biomolecules II: Saccharide and transition metal ion in aqueous solution.

Coskuner O, Bergeron DE, Rincon L, Hudgens JW, Gonzalez CA.

J Phys Chem A. 2009 Mar 19;113(11):2491-9. doi: 10.1021/jp805747f.

PMID:
19236000
2.

Identification of active sites of biomolecules. 1. Methyl-alpha-mannopyranoside and Fe(III).

Coskuner O, Bergeron DE, Rincon L, Hudgens JW, Gonzalez CA.

J Phys Chem A. 2008 Apr 3;112(13):2940-7. doi: 10.1021/jp711759q.

PMID:
18302355
3.

Glycosidic linkage conformation of methyl-alpha-mannopyranoside.

Coskuner O, Bergeron DE, Rincon L, Hudgens JW, Gonzalez CA.

J Chem Phys. 2008 Jul 28;129(4):045102. doi: 10.1063/1.2958916.

PMID:
18681681
4.

Preferred conformation of the glycosidic linkage of methyl-beta-mannose.

Coskuner O.

J Chem Phys. 2007 Jul 7;127(1):015101.

PMID:
17627368
5.

Ultrafast dynamics of hydrogen bond exchange in aqueous ionic solutions.

Park S, Odelius M, Gaffney KJ.

J Phys Chem B. 2009 Jun 4;113(22):7825-35. doi: 10.1021/jp9016739.

PMID:
19435307
6.
7.
8.

Car-Parrinello molecular dynamics simulation of Fe 3+ (aq).

Amira S, Spångberg D, Zelin V, Probst M, Hermansson K.

J Phys Chem B. 2005 Jul 28;109(29):14235-42.

PMID:
16852787
9.

pH-specific synthetic chemistry and solution studies in the binary system of iron(III) with the alpha-hydroxycarboxylate substrate quinic acid: potential relevance to iron chemistry in plant fluids.

Menelaou M, Mateescu C, Zhao H, Rodriguez-Escudero I, Lalioti N, Sanakis Y, Simopoulos A, Salifoglou A.

Inorg Chem. 2009 Mar 2;48(5):1844-56. doi: 10.1021/ic800356v.

PMID:
19235948
10.

Molecular dynamics investigation of dipeptide-transition metal salts in aqueous solutions.

Santosh MS, Lyubartsev AP, Mirzoev AA, Bhat DK.

J Phys Chem B. 2010 Dec 16;114(49):16632-40. doi: 10.1021/jp108376j.

PMID:
21086976
11.

Perturbation of local solvent structure by a small dication: a theoretical study on structural, vibrational, and reactive properties of beryllium ion in water.

Gnanakaran S, Scott B, McCleskey TM, Garcia AE.

J Phys Chem B. 2008 Mar 13;112(10):2958-63. doi: 10.1021/jp076001w.

PMID:
18281967
12.

Molecular dynamics study of Pseudomonas aeruginosa lectin-II complexed with monosaccharides.

Mishra NK, Kulhánek P, Snajdrová L, Petrek M, Imberty A, Koca J.

Proteins. 2008 Jul;72(1):382-92. doi: 10.1002/prot.21935.

PMID:
18214968
13.

A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co(2+).

Spezia R, Duvail M, Vitorge P, Cartailler T, Tortajada J, Chillemi G, D'Angelo P, Gaigeot MP.

J Phys Chem A. 2006 Dec 7;110(48):13081-8.

PMID:
17134169
14.

Coordination studies of Al-EDTA in aqueous solution.

Coskuner O, Jarvis EA.

J Phys Chem A. 2008 Mar 27;112(12):2628-33. doi: 10.1021/jp7098575.

PMID:
18293948
15.

Iron(III) complexes of tripodal monophenolate ligands as models for non-heme catechol dioxygenase enzymes: correlation of dioxygenase activity with ligand stereoelectronic properties.

Mayilmurugan R, Visvaganesan K, Suresh E, Palaniandavar M.

Inorg Chem. 2009 Sep 21;48(18):8771-83. doi: 10.1021/ic900969n.

PMID:
19694480
16.

Ion adsorption at the rutile-water interface: linking molecular and macroscopic properties.

Zhang Z, Fenter P, Cheng L, Sturchio NC, Bedzyk MJ, Predota M, Bandura A, Kubicki JD, Lvov SN, Cummings PT, Chialvo AA, Ridley MK, Bénézeth P, Anovitz L, Palmer DA, Machesky ML, Wesolowski DJ.

Langmuir. 2004 Jun 8;20(12):4954-69.

PMID:
15984256
17.

Solvation of Co(III)-cysteinato complexes in water: a DFT-based molecular dynamics study.

Spezia R, Bresson C, Den Auwer C, Gaigeot MP.

J Phys Chem B. 2008 May 22;112(20):6490-9. doi: 10.1021/jp075774h.

PMID:
18442288
18.
19.

Characterizing Pt-derived anticancer drugs from first principles: the case of oxaliplatin in aqueous solution.

Beret EC, Pappalardo RR, Marx D, Sánchez Marcos E.

Chemphyschem. 2009 May 11;10(7):1044-52. doi: 10.1002/cphc.200900027.

PMID:
19253929
20.
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