Molecular dynamics simulations and computational screening were used to identify functional monomers capable of interacting with rhodamine B (RhB).
We identified a novel putative small molecule binding pocket and selected several potential inhibitors by computational screening.
Fang, H. et al. Identification of high-CO2-capacity cationic zeolites by accurate computational screening.
Computational screening has been a great success in some areas, including energy storage.
Chung, Y. G. et al. Computational screening of nanoporous materials for hexane and heptane isomer separation.
Singh, A. K., Mathew, K., Zhuang, H. L. & Hennig, R. G. Computational screening of 2D materials for photocatalysis.
Computational screening is a powerful tool used to identify solvents for application in EDLC electrolytes.
Toher, C. et al. High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye Model.
Razavi, A. M., Wuest, W. M. & Voelz, V. A. Computational screening and selection of cyclic peptide hairpin mimetics by molecular simulation and kinetic network models.
Reversible and irreversible inhibitors are now designed using data-mining, computational screening, docking and molecular dynamics.
Computational screening and rational design have been successfully used to create promiscuous binding-sites.
