These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
181 related articles for article (PubMed ID: 15352805)
1. Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture. Kirchner B; Hutter J J Chem Phys; 2004 Sep; 121(11):5133-42. PubMed ID: 15352805 [TBL] [Abstract][Full Text] [Related]
2. 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]
3. Circular hydrogen bond networks on the surface of beta-ribofuranose in aqueous solution. Suzuki T; Sota T J Phys Chem B; 2005 Jun; 109(25):12603-11. PubMed ID: 16852559 [TBL] [Abstract][Full Text] [Related]
4. Extended Car-Parrinello molecular dynamics and electronic g-tensors study of benzosemiquinone radical anion. Asher JR; Doltsinis NL; Kaupp M Magn Reson Chem; 2005 Nov; 43 Spec no.():S237-47. PubMed ID: 16235202 [TBL] [Abstract][Full Text] [Related]
5. Conformational simulations of aqueous solvated alpha-conotoxin GI and its single disulfide analogues using a polarizable force field model. Jiang N; Ma J J Phys Chem A; 2008 Oct; 112(40):9854-67. PubMed ID: 18788721 [TBL] [Abstract][Full Text] [Related]
6. Electrostatic polarization effects and hydrophobic hydration in ethanol-water solutions from molecular dynamics simulations. Zhong Y; Patel S J Phys Chem B; 2009 Jan; 113(3):767-78. PubMed ID: 19115819 [TBL] [Abstract][Full Text] [Related]
7. 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]
8. A first principles investigation of water dipole moment in a defective continuous hydrogen bond network. Scipioni R; Schmidt DA; Boero M J Chem Phys; 2009 Jan; 130(2):024502. PubMed ID: 19154033 [TBL] [Abstract][Full Text] [Related]
9. Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations. Sagui C; Pomorski P; Darden TA; Roland C J Chem Phys; 2004 Mar; 120(9):4530-44. PubMed ID: 15268621 [TBL] [Abstract][Full Text] [Related]
10. Molecular properties investigation of a substituted aromatic mannich base: dynamic and static models. Jezierska A; Panek JJ; Filarowski A J Chem Inf Model; 2007; 47(3):818-31. PubMed ID: 17407279 [TBL] [Abstract][Full Text] [Related]
11. A study of N-methylacetamide in water clusters: based on atom-bond electronegativity equalization method fused into molecular mechanics. Yang ZZ; Qian P J Chem Phys; 2006 Aug; 125(6):64311. PubMed ID: 16942290 [TBL] [Abstract][Full Text] [Related]
13. Linear scaling calculation of maximally localized Wannier functions with atomic basis set. Xiang HJ; Li Z; Liang WZ; Yang J; Hou JG; Zhu Q J Chem Phys; 2006 Jun; 124(23):234108. PubMed ID: 16821908 [TBL] [Abstract][Full Text] [Related]
14. Calculation of the free energy of polarization: quantifying the effect of explicitly treating electronic polarization on the transferability of force-field parameters. Geerke DP; van Gunsteren WF J Phys Chem B; 2007 Jun; 111(23):6425-36. PubMed ID: 17508737 [TBL] [Abstract][Full Text] [Related]
15. Structure, thermodynamics, and liquid-vapor equilibrium of ethanol from molecular-dynamics simulations using nonadditive interactions. Patel S; Brooks CL J Chem Phys; 2005 Oct; 123(16):164502. PubMed ID: 16268707 [TBL] [Abstract][Full Text] [Related]
16. Are there immobilized water molecules around hydrophobic groups? Aqueous solvation of methanol from first principles. Silvestrelli PL J Phys Chem B; 2009 Aug; 113(31):10728-31. PubMed ID: 19606832 [TBL] [Abstract][Full Text] [Related]
17. 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]
18. Why are ionic liquid ions mainly associated in water? A Car-Parrinello study of 1-ethyl-3-methyl-imidazolium chloride water mixture. Spickermann C; Thar J; Lehmann SB; Zahn S; Hunger J; Buchner R; Hunt PA; Welton T; Kirchner B J Chem Phys; 2008 Sep; 129(10):104505. PubMed ID: 19044922 [TBL] [Abstract][Full Text] [Related]
19. The polarizability of point-polarizable water models: density functional theory/molecular mechanics results. Schropp B; Tavan P J Phys Chem B; 2008 May; 112(19):6233-40. PubMed ID: 18198859 [TBL] [Abstract][Full Text] [Related]
20. Molecular dynamics study of the solvation of an alpha-helical transmembrane peptide by DMSO. Duarte AM; van Mierlo CP; Hemminga MA J Phys Chem B; 2008 Jul; 112(29):8664-71. PubMed ID: 18582096 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]