Protonation-induced stereoisomerism in nicotine: Conformational studies using classical (AMBER) and ab initio (Car–Parrinello) molecular dynamics

By Hammond Philip   Wu Yudong   Harris Rebecca   Minehardt Todd   Car Roberto   Schmitt Jeffrey  

Journal of Computer-Aided Molecular Design, Vol. 19, Iss. 1, 2005-01 ,pp. : 1-15

Springer Publishing Company

Access to resources Recommend Favorite

Improved docking, screening and selectivity prediction for small molecule nuclear receptor modulators using conformational ensembles

By Park So-Jung   Kufareva Irina   Abagyan Ruben  

Journal of Computer-Aided Molecular Design, Vol. 24, Iss. 5, 2010-05 ,pp. : 459-471

Springer Publishing Company

Access to resources Recommend Favorite

Prediction of blood–brain barrier permeation using quantum chemically derived information

By Hutter Michael C.  

Journal of Computer-Aided Molecular Design, Vol. 17, Iss. 7, 2003-07 ,pp. : 415-443

Springer Publishing Company

Access to resources Recommend Favorite

Docking studies on NSAID/COX-2 isozyme complexes using Contact Statistics analysis

By Ermondi Giuseppe   Caron Giulia   Lawrence Raelene   Longo Dario  

Journal of Computer-Aided Molecular Design, Vol. 18, Iss. 11, 2004-11 ,pp. : 683-696

Springer Publishing Company

Access to resources Recommend Favorite

Clustering of water molecules on model soot particles: an ab initio study

By Collignon B.   Hoang P.N.M.   Picaud S.   Rayez J.C.  

Computing Letters, Vol. 1, Iss. 4, 2005-12 ,pp. : 277-287

VSP

Access to resources Recommend Favorite