Machine Learning Based Dimensionality Reduction Facilitates Ligand Diffusion Paths Assessment: A Case of Cytochrome P450cam.
Rydzewski J, Nowak W.
Rydzewski J, et al. Among authors: nowak w.
J Chem Theory Comput. 2016 Apr 12;12(4):2110-20. doi: 10.1021/acs.jctc.6b00212. Epub 2016 Mar 28.
J Chem Theory Comput. 2016.
PMID: 26989997
The expulsion trajectories are sampled and constructed on-the-fly during molecular dynamics simulations using the recently developed memetic algorithms [ Rydzewski, J.; Nowak, W. J. Chem. Phys. 2015 , 143 ( 12 ), 124101 ]. We show that the memetic algorithms are eff …
The expulsion trajectories are sampled and constructed on-the-fly during molecular dynamics simulations using the recently developed memetic …