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Showing 1 to 12 of 447 entries
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New Interaction Parameters for Oxygen Compounds in the GROMOS Force Field: Improved Pure-Liquid and Solvation Properties for Alcohols, Ethers, Aldehydes, Ketones, Carboxylic Acids, and Esters.

Journal of chemical theory and computation

Horta BA, Fuchs PF, van Gunsteren WF, Hünenberger PH.
PMID: 26606351
J Chem Theory Comput. 2011 Apr 12;7(4):1016-31. doi: 10.1021/ct1006407. Epub 2011 Mar 25.

A new parameter set (53A6OXY) is developed for the GROMOS force field, that combines reoptimized parameters for the oxygen-containing chemical functions (alcohols, ethers, aldehydes, ketones, carboxylic acids, and esters) with the current biomolecular force field version (53A6) for all...

Melanoma-associated antigen expression and the efficacy of tyrosine kinase inhibitors in head and neck cancer.

Oncology letters

Hartmann S, Brands RC, Küchler N, Fuchs A, Linz C, Kübler AC, Müller-Richter UD.
PMID: 26622654
Oncol Lett. 2015 Aug;10(2):1211-1217. doi: 10.3892/ol.2015.3345. Epub 2015 Jun 09.

Melanoma-associated antigen (MAGE) has been identified in a variety of types of cancer. The expression of several MAGE subgroups is correlated with poor prognosis and chemotherapeutic resistance. One target of chemotherapeutic treatment in head and neck cancer is the...

Cognitive performance before and after the onset of subjective cognitive decline in old age.

Alzheimer's & dementia (Amsterdam, Netherlands)

Koppara A, Wagner M, Lange C, Ernst A, Wiese B, König HH, Brettschneider C, Riedel-Heller S, Luppa M, Weyerer S, Werle J, Bickel H, Mösch E, Pentzek M, Fuchs A, Wolfsgruber S, Beauducel A, Scherer M, Maier W, Jessen F.
PMID: 27239504
Alzheimers Dement (Amst). 2015 May 02;1(2):194-205. doi: 10.1016/j.dadm.2015.02.005. eCollection 2015 Jun.

BACKGROUND: Our objectives were (1) to test the association between the report of subjective cognitive decline (SCD) and prospective objective cognitive performance in high age individuals and (2) to study the course of longitudinal cognitive performance before and after...

ILC1s in Tissue Inflammation and Infection.

Frontiers in immunology

Fuchs A.
PMID: 27047491
Front Immunol. 2016 Mar 22;7:104. doi: 10.3389/fimmu.2016.00104. eCollection 2016.

Innate lymphoid cells (ILCs) are innate immune cells that provide an early source of cytokines to initiate and tailor the immune response to the type of the encountered pathogen or insult. The group 1 ILCs are comprised of conventional...

Investigating the Pressure-Induced Amorphization of Zeolitic Imidazolate Framework ZIF-8: Mechanical Instability Due to Shear Mode Softening.

The journal of physical chemistry letters

Ortiz AU, Boutin A, Fuchs AH, Coudert FX.
PMID: 26283122
J Phys Chem Lett. 2013 Jun 06;4(11):1861-5. doi: 10.1021/jz400880p. Epub 2013 May 20.

We provide the first molecular dynamics study of the mechanical instability that is the cause of pressure-induced amorphization of zeolitic imidazolate framework ZIF-8. By measuring the elastic constants of ZIF-8 up to the amorphization pressure, we show that the...

Valence Isomerization of a 1,3-Diphosphacyclobutane-2,4-diyl: Photochemical Ring Closure to 2,4-diphosphabicyclo.

Angewandte Chemie (International ed. in English)

Niecke E, Fuchs A, Nieger M.
PMID: 10540410
Angew Chem Int Ed Engl. 1999 Oct 18;38(20):3028-3031.

The bond stretch isomer 1,3-diphosphacyclobutane-2,4-diyl 1 was transformed photochemically to give the previously unknown 2,4-diphosphabicyclo[1.1.0]butane 2, which itself can be converted thermally into gauche-1,4-diphosphabutadiene 3. The crystal structures of these three energy-rich valence isomers of 1,2-diphosphete have been determined....

Rudolph Keller.

Experimental medicine and surgery

FUCHS F, WAELSCH H.
PMID: 14391313
Exp Med Surg. 1955;13(1):1-8.

No abstract available.

Torsion-induced phase transitions in fluids confined between chemically decorated substrates.

The Journal of chemical physics

Sacquin-Mora S, Fuchs AH, Schoen M.
PMID: 15527374
J Chem Phys. 2004 Nov 08;121(18):9077-86. doi: 10.1063/1.1804154.

In this paper we investigate the phase behavior of a "simple" fluid confined to a chemically heterogeneous slit pore of nanoscopic width s(z) by means of Monte Carlo simulations in the grand canonical ensemble. The fluid-substrate interaction is purely...

Thermodynamics of guest-induced structural transitions in hybrid organic-inorganic frameworks.

Journal of the American Chemical Society

Coudert FX, Jeffroy M, Fuchs AH, Boutin A, Mellot-Draznieks C.
PMID: 18821758
J Am Chem Soc. 2008 Oct 29;130(43):14294-302. doi: 10.1021/ja805129c. Epub 2008 Sep 27.

We provide a general thermodynamic framework for the understanding of guest-induced structural transitions in hybrid organic-inorganic materials. The method is based on the analysis of experimental adsorption isotherms. It allows the determination of the free energy differences between host...

Scanning electrochemical microscopy. Hydrodynamics generated by the motion of a scanning tip and its consequences on the tip current.

Analytical chemistry

Combellas C, Fermigier M, Fuchs A, Kanoufi F.
PMID: 16351144
Anal Chem. 2005 Dec 15;77(24):7966-75. doi: 10.1021/ac0513358.

The motion of a SECM tip above a substrate generates a flow of the surrounding fluid. Finite element calculations show that this flow is a simple linear-shear flow (Couette flow) for small tip-substrate separations and deviates from Couette's law...

Change is afoot in France. Interview by Hilary Crichton.

Nature materials

Fuchs A.
PMID: 20489693
Nat Mater. 2010 Jun;9(6):464-5. doi: 10.1038/nmat2773.

No abstract available.

Double structural transition in hybrid material MIL-53 upon hydrocarbon adsorption: the thermodynamics behind the scenes.

Journal of the American Chemical Society

Coudert FX, Mellot-Draznieks C, Fuchs AH, Boutin A.
PMID: 19236091
J Am Chem Soc. 2009 Mar 18;131(10):3442-3. doi: 10.1021/ja8094153.

We rationalize the thermodynamics behind the guest-induced structural transitions of hybrid material MIL-53, showing that the existence of a double transition depends on the relative guest affinities for the two phases, rather than absolute adsorption enthalpies. Based on a...

Showing 1 to 12 of 447 entries