Ab-initio simulations of magnetic iron sulphides

By Wells S.   Alfe D.   Blanchard L.   Brodholt J.   Calleja M.   Catlow R.   Price D.   Tyler R.   Wright K.  

Molecular Simulation, Vol. 31, Iss. 5, 2005-04 ,pp. : 379-384

Taylor & Francis Ltd

Access to resources Recommend Favorite

The effect of cooperativity on hydrogen bonding interactions in native cellulose Iβ from ab initio molecular dynamics simulations

By Qian Xianghong  

Molecular Simulation, Vol. 34, Iss. 2, 2008-02 ,pp. : 183-191

Taylor & Francis Ltd

Access to resources Recommend Favorite

Ab initio simulations of Cu binding sites on the N-terminal region of prion protein

By Furlan Sara   Penna Giovanni   Guerrieri Francesco   Morante Silvia   Rossi Gian  

JBIC Journal of Biological Inorganic Chemistry, Vol. 12, Iss. 4, 2007-05 ,pp. : 571-583

Springer Publishing Company

Access to resources Recommend Favorite

Ab Initio Modeling and Molecular Dynamics Simulation of the alpha 1b -Adrenergic Receptor Activation

By Fanelli F.   Menziani C.   Scheer A.   Cotecchia S.   de Benedetti P.G.  

Methods, Vol. 14, Iss. 3, 1998-03 ,pp. : 302-317

Academic Press

Access to resources Recommend Favorite

Vibrational spectra of deuterated methane and water molecules in structure I clathrate hydrate from ab initio MD simulation

By Hiratsuka Masaki   Ohmura Ryo   Sum Amadeu K.   Yasuoka Kenji  

Molecular Simulation, Vol. 41, Iss. 10-12, 2015-08 ,pp. : 813-817

Taylor & Francis Ltd

Access to resources Recommend Favorite