Can free energy calculations be fast and accurate at the same time? Binding of low-affinity, non-peptide inhibitors to the SH2 domain of the src protein

By Chipot Christophe   Rozanska Xavier   Dixit Surjit  

Journal of Computer-Aided Molecular Design, Vol. 19, Iss. 11, 2005-11 ,pp. : 765-770

Springer Publishing Company

Access to resources Recommend Favorite

Protein-ligand binding free energy estimation using molecular mechanics and continuum electrostatics. Application to HIV-1 protease inhibitors

By Zoete V.   Michielin O.   Karplus M.  

Journal of Computer-Aided Molecular Design, Vol. 17, Iss. 12, 2003-12 ,pp. : 861-880

Springer Publishing Company

Access to resources Recommend Favorite

Structure-based prediction of free energy changes of binding of PTP1B inhibitors

By Wang Jing   Ling Chan Shek   Ramnarayan Kal  

Journal of Computer-Aided Molecular Design, Vol. 17, Iss. 8, 2003-08 ,pp. : 495-513

Springer Publishing Company

Access to resources Recommend Favorite

Homology modeling, force field design, and free energy simulation studies to optimize the activities of histone deacetylase inhibitors

By Park Hwangseo   Lee Sangyoub  

Journal of Computer-Aided Molecular Design, Vol. 18, Iss. 6, 2004-06 ,pp. : 375-388

Springer Publishing Company

Access to resources Recommend Favorite

Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge

By Purisima Enrico   Corbeil Christopher   Sulea Traian  

Journal of Computer-Aided Molecular Design, Vol. 24, Iss. 4, 2010-04 ,pp. : 373-383

Springer Publishing Company

Access to resources Recommend Favorite