Molecular docking-based computational platform for high-throughput virtual screening [0.03%]
基于分子对接的高通量虚拟筛选计算平台
Baohua Zhang,Hui Li,Kunqian Yu et al.
Baohua Zhang et al.
Structure-based virtual screening is a key, routine computational method in computer-aided drug design. Such screening can be used to identify potentially highly active compounds, to speed up the progress of novel drug design. Molecular doc...
Large scale simulation of pressure induced phase-field fracture propagation using Utopia [0.03%]
基于Utopia的大规模压力驱动相场裂缝扩展模拟
Patrick Zulian,Alena Kopaničáková,Maria Giuseppina Chiara Nestola et al.
Patrick Zulian et al.
Non-linear phase field models are increasingly used for the simulation of fracture propagation problems. The numerical simulation of fracture networks of realistic size requires the efficient parallel solution of large coupled non-linear sy...