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

Springer Publishing Company

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Force-field parametrization and molecular dynamics simulations of Congo red

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Journal of Computer-Aided Molecular Design, Vol. 18, Iss. 1, 2004-01 ,pp. : 41-53

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Molecular dynamics simulations to compute the bulk response of amorphous PMMA

By Sane Sandeep   Çağin Tahir   Knauss Wolfgang   Goddard William  

Journal of Computer-Aided Materials Design, Vol. 8, Iss. 2-3, 2001-05 ,pp. : 87-106

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Flexibility of a biotinylated ligand in artificial metalloenzymes based on streptavidin—an insight from molecular dynamics simulations with classical and ab initio force fields

By Panek Jarosław   Ward Thomas   Jezierska-Mazzarello Aneta   Novič Marjana  

Journal of Computer-Aided Molecular Design, Vol. 24, Iss. 9, 2010-09 ,pp. : 719-732

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Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations

By Klimovich Pavel   Mobley David  

Journal of Computer-Aided Molecular Design, Vol. 24, Iss. 4, 2010-04 ,pp. : 307-316

Springer Publishing Company

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