Improving the performance of the MM/PBSA and MM/GBSA methods in recognizing the native structure of the Bcl-2 family using the interaction entropy method

• DOI: 10.1039/c9cp06459a
• Publication Date: 2020-02-04T02:23:32Z
• Authors: Susu Zhong; Kaifang Huang; Song Luo; Shuheng Dong; Lili Duan
• Keywords: 0303 health sciences; 03 medical and health sciences; Models, Chemical; Proto-Oncogene Proteins c-bcl-2; Chemistry Techniques, Analytical; Protein Structure, Tertiary

Correct discrimination of native structure plays an important role in drug design. IE method significantly improves the performance MM/PB(GB)SA discriminating and decoy structures protein–ligand/protein systems Bcl-2 family.