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Results: 1 to 20 of 86

1.

Influence of the solvent on the stability of bis(terpyridine) structures on graphite.

Künzel D, Groß A.

Beilstein J Nanotechnol. 2013 Apr 22;4:269-77. doi: 10.3762/bjnano.4.29. Print 2013.

PMID:
23766949
[PubMed]
Free PMC Article
2.

Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study.

Künzel D, Markert T, Gross A, Benoit DM.

Phys Chem Chem Phys. 2009 Oct 21;11(39):8867-78. doi: 10.1039/b907443k. Epub 2009 Aug 4.

PMID:
20449033
[PubMed - indexed for MEDLINE]
3.

An efficient mean solvation force model for use in molecular dynamics simulations of proteins in aqueous solution.

Fraternali F, Van Gunsteren WF.

J Mol Biol. 1996 Mar 15;256(5):939-48.

PMID:
8601844
[PubMed - indexed for MEDLINE]
4.

A refined, efficient mean solvation force model that includes the interior volume contribution.

Allison JR, Boguslawski K, Fraternali F, van Gunsteren WF.

J Phys Chem B. 2011 Apr 21;115(15):4547-57. doi: 10.1021/jp2017117. Epub 2011 Mar 24.

PMID:
21434626
[PubMed - indexed for MEDLINE]
5.

Structure formation in bis(terpyridine) derivative adlayers: molecule-substrate versus molecule-molecule interactions.

Hoster HE, Roos M, Breitruck A, Meier C, Tonigold K, Waldmann T, Ziener U, Landfester K, Behm RJ.

Langmuir. 2007 Nov 6;23(23):11570-9. Epub 2007 Oct 3.

PMID:
17914848
[PubMed]
6.

Molecular dynamics and quantum mechanics of RNA: conformational and chemical change we can believe in.

Ditzler MA, Otyepka M, Sponer J, Walter NG.

Acc Chem Res. 2010 Jan 19;43(1):40-7. doi: 10.1021/ar900093g.

PMID:
19754142
[PubMed - indexed for MEDLINE]
Free PMC Article
7.

Development of a methodology to compute solvation free energies on the basis of the theory of energy representation for solutions represented with a polarizable force field.

Suzuoka D, Takahashi H, Ishiyama T, Morita A.

J Chem Phys. 2012 Dec 7;137(21):214503. doi: 10.1063/1.4769075.

PMID:
23231247
[PubMed - indexed for MEDLINE]
8.

Solvation forces on biomolecular structures: a comparison of explicit solvent and Poisson-Boltzmann models.

Wagoner J, Baker NA.

J Comput Chem. 2004 Oct;25(13):1623-9. Erratum in: J Comput Chem. 2005 Jun;26(8):863. J Comput Chem. 2004 Nov 15;25(14):1801.

PMID:
15264256
[PubMed - indexed for MEDLINE]
9.

Calculation of solvation interaction energies for protein adsorption on polymer surfaces.

Lu DR, Lee SJ, Park K.

J Biomater Sci Polym Ed. 1991;3(2):127-47. Review.

PMID:
1768635
[PubMed - indexed for MEDLINE]
10.

Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.

Mobley DL, Dumont E, Chodera JD, Dill KA.

J Phys Chem B. 2007 Mar 8;111(9):2242-54. Epub 2007 Feb 10. Erratum in: J Phys Chem B. 2011 Feb 10;115(5):1329-32.

PMID:
17291029
[PubMed - indexed for MEDLINE]
11.

Free energy profiles of amino acid side chain analogs near water-vapor interface obtained via MD simulations.

Shaytan AK, Ivanov VA, Shaitan KV, Khokhlov AR.

J Comput Chem. 2010 Jan 15;31(1):204-16. doi: 10.1002/jcc.21267.

PMID:
19421988
[PubMed - indexed for MEDLINE]
12.

FACTS: Fast analytical continuum treatment of solvation.

Haberthür U, Caflisch A.

J Comput Chem. 2008 Apr 15;29(5):701-15.

PMID:
17918282
[PubMed - indexed for MEDLINE]
13.

Protein adsorption on the hydrophilic surface of a glassy polymer: a computer simulation study.

Raffaini G, Ganazzoli F.

Phys Chem Chem Phys. 2006 Jun 21;8(23):2765-72. Epub 2006 May 19.

PMID:
16763710
[PubMed - indexed for MEDLINE]
14.

Ion solvation thermodynamics from simulation with a polarizable force field.

Grossfield A, Ren P, Ponder JW.

J Am Chem Soc. 2003 Dec 17;125(50):15671-82.

PMID:
14664617
[PubMed - indexed for MEDLINE]
15.

Halothane solvation in water and organic solvents from molecular simulations with new polarizable potential function.

Subbotina JO, Johannes J, Lev B, Noskov SY.

J Phys Chem B. 2010 May 20;114(19):6401-8. doi: 10.1021/jp908339j.

PMID:
20411978
[PubMed - indexed for MEDLINE]
16.

Quantitative analysis of Poisson-Boltzmann implicit solvent in molecular dynamics.

Wang J, Tan C, Chanco E, Luo R.

Phys Chem Chem Phys. 2010 Feb 7;12(5):1194-202. doi: 10.1039/b917775b. Epub 2009 Dec 23.

PMID:
20094685
[PubMed - indexed for MEDLINE]
17.

Relative complexation energies for Li(+) ion in solution: molecular level solvation versus polarizable continuum model study.

Eilmes A, Kubisiak P.

J Phys Chem A. 2010 Jan 21;114(2):973-9. doi: 10.1021/jp907359a.

PMID:
20030307
[PubMed - indexed for MEDLINE]
18.

Free energy of solvation from molecular dynamics simulations for low dielectric solvents.

Gonçalves PF, Stassen H.

J Comput Chem. 2003 Nov 15;24(14):1758-65.

PMID:
12964194
[PubMed]
19.
20.

Solvent effects on global reactivity properties for neutral and charged systems using the sequential Monte Carlo quantum mechanics model.

Jaramillo P, Pérez P, Fuentealba P, Canuto S, Coutinho K.

J Phys Chem B. 2009 Apr 2;113(13):4314-22. doi: 10.1021/jp808210y.

PMID:
19320524
[PubMed]

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