Modifying the energy term and considering the entropic contribution by IE method significantly improve the accuracy of predicted binding free energy in MM/PBSA method.
Correct discrimination of native structure plays an important role in drug design. IE method significantly improves the performance of MM/PB(GB)SA method in discriminating native and decoy structures in protein–ligand/protein systems of Bcl-2 family.
Hierarchical clustering tree of residues providing contributions to system binding based on the binding free energy of specific residues for (A) Bcl-xL systems (B) Bcl-2 systems.
The continuous spread of the newly emerged SARS-CoV-2 Omicron variant (B.1.1.529) has become an important reason for the surge in COVID-19 infections. Its numerous mutated residues containing key sites on...
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