Journal
CHEMICAL PHYSICS LETTERS
Volume 701, Issue -, Pages 65-71Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2018.04.024
Keywords
FPL; Acetylcholinesterase; AMBER; CHARMM; OPLS; GROMOS
Funding
- Vietnam National Foundation for Science and Technology Development (NAFOSTED) [103.01-2016.48]
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Acetylcholinesterase (AChE) is considered as one of the most favored drug targets for Alzheimer's disease. The effects of different force fields (FFs) on ranking affinity of acetylcholinesterase inhibitors were obtained using the fast pulling of ligand (FPL) method in steered-molecular dynamics (SMD) simulations. GROMOS, AMBER, CHARMM, and OPLS-AA FFs were investigated in this work. The pulling work derived with GROMOS FF has the strongest correlation and smallest error compared with experimental binding affinity. Moreover, the CPU consumption in the calculations using GROMOS FF is the lowest, which could allow us to rank affinity of a large number of AChE ligands. (C) 2018 Elsevier B.V. All rights reserved.
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