188 related articles for article (PubMed ID: 18846303)
1. Investigations into conformational transitions and solvation structure of a 7-piperidino-5,9-methanobenzo[8] annulene in water.
Murugan NA; Hugosson HW
Phys Chem Chem Phys; 2008 Oct; 10(40):6135-43. PubMed ID: 18846303
[TBL] [Abstract][Full Text] [Related]
2. Solvent dependence of conformational distribution, molecular geometry, and electronic structure in adenosine.
Murugan NA; Hugosson HW
J Phys Chem B; 2009 Jan; 113(4):1012-21. PubMed ID: 19123823
[TBL] [Abstract][Full Text] [Related]
3. Solvation shell structure of cyclooctylpyranone in water solvent and its comparative structure, dynamics and dipole moment in HIV protease.
Arul Murugan N; Chandra Jha P; Agren H
Phys Chem Chem Phys; 2009 Aug; 11(30):6482-9. PubMed ID: 19809680
[TBL] [Abstract][Full Text] [Related]
4. Solvent dependence on conformational transition, dipole moment, and molecular geometry of 1,2-dichloroethane: insight from Car-Parrinello molecular dynamics calculations.
Murugan NA; Hugosson HW; Agren H
J Phys Chem B; 2008 Nov; 112(47):14673-7. PubMed ID: 18959438
[TBL] [Abstract][Full Text] [Related]
5. Role of dynamic flexibility in computing solvatochromic properties of dye-solvent systems: o-betaine in water.
Murugan NA; Agren H
J Phys Chem A; 2009 Mar; 113(11):2572-7. PubMed ID: 19222188
[TBL] [Abstract][Full Text] [Related]
6. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
Glover WJ; Larsen RE; Schwartz BJ
J Chem Phys; 2008 Oct; 129(16):164505. PubMed ID: 19045282
[TBL] [Abstract][Full Text] [Related]
7. Solvent dependence on bond length alternation and charge distribution in phenol blue: a Car-Parrinello molecular dynamics investigation.
Murugan NA; Rinkevicius Z; Agren H
J Phys Chem A; 2009 Apr; 113(17):4833-9. PubMed ID: 19341255
[TBL] [Abstract][Full Text] [Related]
8. Solvatochromic shift of phenol blue in water from a combined Car-Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach.
Murugan NA; Jha PC; Rinkevicius Z; Ruud K; Agren H
J Chem Phys; 2010 Jun; 132(23):234508. PubMed ID: 20572722
[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. 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]
11. Chair, boat and twist conformation of dodecamethylcyclohexasilane and undecamethylcyclohexasilane: a combined DFT and Raman spectroscopic study.
Tekautz G; Binter A; Hassler K; Flock M
Chemphyschem; 2006 Feb; 7(2):421-9. PubMed ID: 16411262
[TBL] [Abstract][Full Text] [Related]
12. Molecular dynamics simulations of peptide carboxylate hydration.
Liang T; Walsh TR
Phys Chem Chem Phys; 2006 Oct; 8(38):4410-9. PubMed ID: 17001408
[TBL] [Abstract][Full Text] [Related]
13. 1,2-dichloroethane in haloalkane dehalogenase protein and in water solvent: a case study of the confinement effect on structural and dynamical properties.
Murugan NA; Agren H
J Phys Chem B; 2009 Mar; 113(11):3257-63. PubMed ID: 19235993
[TBL] [Abstract][Full Text] [Related]
14. Ultrafast dynamics of hydrogen bond exchange in aqueous ionic solutions.
Park S; Odelius M; Gaffney KJ
J Phys Chem B; 2009 Jun; 113(22):7825-35. PubMed ID: 19435307
[TBL] [Abstract][Full Text] [Related]
15. Redox entropy of plastocyanin: developing a microscopic view of mesoscopic polar solvation.
LeBard DN; Matyushov DV
J Chem Phys; 2008 Apr; 128(15):155106. PubMed ID: 18433287
[TBL] [Abstract][Full Text] [Related]
16. Hydrogen bonding and induced dipole moments in water: predictions from the Gaussian charge polarizable model and Car-Parrinello molecular dynamics.
Dyer PJ; Cummings PT
J Chem Phys; 2006 Oct; 125(14):144519. PubMed ID: 17042621
[TBL] [Abstract][Full Text] [Related]
17. Structural and dynamic properties of water within the solvation layer around various conformations of the glycine-based polypeptide.
Kuffel A; Zielkiewicz J
J Phys Chem B; 2008 Dec; 112(48):15503-12. PubMed ID: 18989911
[TBL] [Abstract][Full Text] [Related]
18. Dynamics of flexible cycloalkanes. Ab initio and DFT study of the conformational energy hypersurface of cyclononane.
Suvire FD; Santagata LN; Bombasaro JA; Enriz RD
J Comput Chem; 2006 Jan; 27(2):188-202. PubMed ID: 16323160
[TBL] [Abstract][Full Text] [Related]
19. Solvent effects on electronic structures and chain conformations of alpha-oligothiophenes in polar and apolar solutions.
Meng S; Ma J; Jiang Y
J Phys Chem B; 2007 Apr; 111(16):4128-36. PubMed ID: 17397216
[TBL] [Abstract][Full Text] [Related]
20. Car-Parrinello Molecular Dynamics Simulations of CaCl2 Aqueous Solutions.
Todorova T; Hünenberger PH; Hutter J
J Chem Theory Comput; 2008 May; 4(5):779-89. PubMed ID: 26621092
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]