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- Huang, Yulin, et al. Show all 2 Author
- Biochemistry 2012 v.51 no.12 pp. 2390-2406
- amino acids; binding sites; energy; hydrophobicity; models; molecular dynamics; mutants; receptor protein-tyrosine kinase
- ... The dual kinase inhibitor lapatinib has a high affinity for EGFR and HER2 but a weak affinity for ErbB4, although the factors driving specificity for these highly homologous members of the ErbB family of receptor tyrosine kinases are not well understood. In this report, homology modeling, molecular dynamics simulations, and free energy calculations are employed with the goal of uncovering the ener ...