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JCC
2006
61views more  JCC 2006»
13 years 11 months ago
Ab initio QM/MM dynamics of H3O+ in water
: A molecular dynamics (MD) simulation based on a combined ab initio quantum mechanics/molecular mechanics (QM/MM) method has been performed to investigate the solvation structure ...
Pathumwadee Intharathep, Anan Tongraar, Kritsana S...
CGF
2008
84views more  CGF 2008»
13 years 11 months ago
Visual Abstractions of Solvent Pathlines near Protein Cavities
bstractions of Solvent Pathlines near Protein Cavities Katrin Bidmon1 , Sebastian Grottel1 , Fabian B
Katrin Bidmon, Sebastian Grottel, Fabian Bös,...