Please check out our recent paper published in Journal of Computational Chemistry, entitled: Characterization and Computational Engineering of Structural Elements Controlling Gas Permeability in PIP2;1 Aquaporins. This work was led by Dr. Ahmad Raeisi Najafi and conducted in collaboration with Dr. Paween M. Mahinthichaichan, Dr. Fraser J. Moss, Dr. Ardeschir Vahedi-Faridi, Prof. Walter F. Boron, and Prof. Emad Tajkhorshid. The study uses molecular dynamics simulations to investigate how structural features of plant aquaporins regulate gas permeability and provides computational insight into the engineering of aquaporin channels. You can find the paper below:
Multiscale Computational Mechanics and Biomechanics LAB @ Drexel University
Innovative Optimization in Materials Design