Sampling and convergence in free energy calculations of protein-ligand interactions: The binding of triphenoxypyridine derivatives to factor Xa and trypsin

By Villa Alessandra   Zangi Ronen   Pieffet Gilles   Mark Alan E.  

Journal of Computer-Aided Molecular Design, Vol. 17, Iss. 10, 2003-10 ,pp. : 673-686

Springer Publishing Company

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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

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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

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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

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Catalytic residues in hydrolases: analysis of methods designed for ligand-binding site prediction

By Prymula Katarzyna   Jadczyk Tomasz   Roterman Irena  

Journal of Computer-Aided Molecular Design, Vol. 25, Iss. 2, 2011-02 ,pp. : 117-133

Springer Publishing Company

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