Blind prediction test of free energies of hydration with COSMO-RS

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Journal of Computer-Aided Molecular Design, Vol. 24, Iss. 4, 2010-04 ,pp. : 357-360

Springer Publishing Company

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Predictions of hydration free energies from continuum solvent with solute polarizable models: the SAMPL2 blind challenge

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Journal of Computer-Aided Molecular Design, Vol. 24, Iss. 4, 2010-04 ,pp. : 361-372

Springer Publishing Company

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Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies

By Soteras Ignacio   Orozco Modesto   Luque F.  

Journal of Computer-Aided Molecular Design, Vol. 24, Iss. 4, 2010-04 ,pp. : 281-291

Springer Publishing Company

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Molecular dynamics simulations of HMX crystal polymorphs using a flexible molecule force field

By Bedrov Dmitry   Ayyagari Chakravarthy   Smith Grant   Sewell Thomas   Menikoff Ralph   Zaug Joseph  

Journal of Computer-Aided Materials Design, Vol. 8, Iss. 2-3, 2001-05 ,pp. : 77-85

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Mechanical properties of amorphous cellulose using molecular dynamics simulations with a reactive force field

By Zhang Xiumei   Tschopp Mark A.   Horstemeyer Mark F.   Shi Sheldon Q.   Cao Jun  

International Journal of Modelling, Identification and Control, Vol. 18, Iss. 3, 2013-03 ,pp. : 211-217

Inderscience Publishers

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