<br/>In this work, we first conducted a systematic survey on 17 widely-used molecular mechanics force fields on studying Amyloid beta aggregation. Then, with one of the top force field candidates, AMBER FF14SB, we conducted rational drug design using a hierarchical screening strategy which includes molecular docking screening, MM-PBSA binding free energy calculations and extensive MD simulations of aggregations. We have identified a set of potential small molecule inhibitors which can significantly prolong the Amyloid beta aggregation.       <br/>

Rational design of small molecules inhibiting amolyoid beta aggregation

2019 Spring National Meeting

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