274 related articles for article (PubMed ID: 18793011)
1. Car-Parrinello MD simulations for the Na+ -phenylalanine complex in aqueous solution.
Costanzo F; Della Valle RG
J Phys Chem B; 2008 Oct; 112(40):12783-9. PubMed ID: 18793011
[TBL] [Abstract][Full Text] [Related]
2. MD simulation of the Na+-phenylalanine complex in water: competition between cation-pi interaction and aqueous solvation.
Costanzo F; Della Valle RG; Barone V
J Phys Chem B; 2005 Dec; 109(48):23016-23. PubMed ID: 16853999
[TBL] [Abstract][Full Text] [Related]
3. How does ammonium dynamically interact with benzene in aqueous media? A first principle study using the Car-Parrinello molecular dynamics method.
Sa R; Zhu W; Shen J; Gong Z; Cheng J; Chen K; Jiang H
J Phys Chem B; 2006 Mar; 110(10):5094-8. PubMed ID: 16526752
[TBL] [Abstract][Full Text] [Related]
4. Functional roles of a structural element involving Na+-pi interactions in the catalytic site of T1 lipase revealed by molecular dynamics simulations.
Hagiwara Y; Matsumura H; Tateno M
J Am Chem Soc; 2009 Nov; 131(46):16697-705. PubMed ID: 19886661
[TBL] [Abstract][Full Text] [Related]
5. Glycosidic linkage conformation of methyl-alpha-mannopyranoside.
Coskuner O; Bergeron DE; Rincon L; Hudgens JW; Gonzalez CA
J Chem Phys; 2008 Jul; 129(4):045102. PubMed ID: 18681681
[TBL] [Abstract][Full Text] [Related]
6. Oxidation of methanol by FeO2+ in water: DFT calculations in the gas phase and ab initio MD simulations in water solution.
Louwerse MJ; Vassilev P; Baerends EJ
J Phys Chem A; 2008 Feb; 112(5):1000-12. PubMed ID: 18197642
[TBL] [Abstract][Full Text] [Related]
7. Competition between pi and non-pi cation-binding sites in aromatic amino acids: a theoretical study of alkali metal cation (Li+, Na+, K+)-phenylalanine complexes.
Siu FM; Ma NL; Tsang CW
Chemistry; 2004 Apr; 10(8):1966-76. PubMed ID: 15079836
[TBL] [Abstract][Full Text] [Related]
8. OD vibrations and hydration structure in an Al3+ (aq) solution from a Car-Parrinello molecular-dynamics simulation.
Amira S; Spångberg D; Hermansson K
J Chem Phys; 2006 Mar; 124(10):104501. PubMed ID: 16542082
[TBL] [Abstract][Full Text] [Related]
9. 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; 109(29):14235-42. PubMed ID: 16852787
[TBL] [Abstract][Full Text] [Related]
10. Cation-pi Interactions and oxidative effects on Cu+ and Cu2+ binding to Phe, Tyr, Trp, and His amino acids in the gas phase. Insights from first-principles calculations.
Rimola A; Rodríguez-Santiago L; Sodupe M
J Phys Chem B; 2006 Nov; 110(47):24189-99. PubMed ID: 17125391
[TBL] [Abstract][Full Text] [Related]
11. Preferred conformation of the glycosidic linkage of methyl-beta-mannose.
Coskuner O
J Chem Phys; 2007 Jul; 127(1):015101. PubMed ID: 17627368
[TBL] [Abstract][Full Text] [Related]
12. Modeling the water-bioglass interface by ab initio molecular dynamics simulations.
Tilocca A; Cormack AN
ACS Appl Mater Interfaces; 2009 Jun; 1(6):1324-33. PubMed ID: 20355929
[TBL] [Abstract][Full Text] [Related]
13. Methane-to-methanol oxidation by the hydrated iron(IV) oxo species in aqueous solution: a combined DFT and car-parrinello molecular dynamics study.
Ensing B; Buda F; Gribnau MC; Baerends EJ
J Am Chem Soc; 2004 Apr; 126(13):4355-65. PubMed ID: 15053625
[TBL] [Abstract][Full Text] [Related]
14. Toward a DFT-based molecular dynamics description of Co(II) binding in sulfur-rich peptides.
Spezia R; Tournois G; Tortajada J; Cartailler T; Gaigeot MP
Phys Chem Chem Phys; 2006 May; 8(17):2040-50. PubMed ID: 16633692
[TBL] [Abstract][Full Text] [Related]
15. 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; 110(48):13081-8. PubMed ID: 17134169
[TBL] [Abstract][Full Text] [Related]
16. Proton transfer from the inactive gas-phase nicotine structure to the bioactive aqueous-phase structure.
Gaigeot MP; Cimas A; Seydou M; Kim JY; Lee S; Schermann JP
J Am Chem Soc; 2010 Dec; 132(51):18067-77. PubMed ID: 21141855
[TBL] [Abstract][Full Text] [Related]
17. 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; 112(41):10386-98. PubMed ID: 18816037
[TBL] [Abstract][Full Text] [Related]
18. Capillary affinity electrophoresis and ab initio calculation studies of valinomycin complexation with Na+ ion.
Ehala S; Dybal J; Makrlík E; Kasicka V
J Sep Sci; 2009 Feb; 32(4):597-604. PubMed ID: 19165834
[TBL] [Abstract][Full Text] [Related]
19. Car-Parrinello molecular dynamics study of the rearrangement of the valeramide radical cation.
Semialjac M; Schröder D; Schwarz H
Chemistry; 2003 Sep; 9(18):4396-404. PubMed ID: 14502626
[TBL] [Abstract][Full Text] [Related]
20. Coordination environment of aqueous uranyl(VI) ion.
Bühl M; Diss R; Wipff G
J Am Chem Soc; 2005 Oct; 127(39):13506-7. PubMed ID: 16190708
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]