Adequate prediction for inhibitor affinity of Aβ 40 protofibril using the linear interaction energy method
Sơn Tùng Ngô, Binh Khanh Mai, Philippe Derreumaux, Van V. Vu · RSC Advances · 2019
= 0.27). In all complexes, van der Waals interactions contribute much more than electrostatic interactions. The LIE model, which is much less time-consuming than both the FEP and MM/PBSA methods, opens the door to accurate and rapid affinity prediction of ligands with Aβ peptides and the design of new ligands.