Kazuki Takabatake got the Best Presentation award in ICBBS 2021.
ICBBS 2021 Best Presentation (Oral Session Ⅵ)
Kazuki Takabatake, Improved Large-Scale Homology Search bby Two-Step Seed Search Using Multiple Reduced Amino Acid Alphabets
Illustration of our paper, "Large-scale membrane permeability prediction of cyclic peptides crossing a lipid bilayer based on enhanced sampling molecular dynamics simulations" has been accepted by Journal of Chemical Information and Modeling as Supplemental Cover!
Figure 1. Cyclic peptides permeating through a lipid bilayer
The simulations conducted in this study reveal important details of the mechanisms by which cyclic peptides diffuse into cells. The scatter plot on the top left shows the correlation between the electrostatic interaction (horizontal axis) and the predicted value of membrane permeability (vertical axis). The scatter plot on the right shows the correlation between the experimental value of membrane permeability (horizontal axis) and the value predicted by the proposed method (vertical axis).
© 2021 Sugita M, et al. Published by American Chemical Society (Licensed under CC BY 4.0).
Authors : Masatake Sugita1,2,*, Satoshi Sugiyama1,3,*, Takuya Fujie1,2, Yasushi Yoshikawa1,2, Keisuke Yanagisawa1,2, Masahito Ohue1,2, Yutaka Akiyama1,2
(*these authors contributed equally)
Title of original paper : Large-scale membrane permeability prediction of cyclic peptides crossing a lipid bilayer based on enhanced sampling molecular dynamics simulations
Jornal : Journal of Chemical Information and Modeling
DOI : 10.1021/acs.jcim.1c00380
1Department of Computer Science, School of Computing, Tokyo Institute of Technology
2 Middle-Molecule IT-based Drug Discovery Laboratory (MIDL), Tokyo Institute of Technology
3 AIST-TokyoTech Real World Big-Data Computation Open Innovation Laboratory (RWBC-OIL), National Institute of Advanced Industrial Science and Technology (AIST)
One Specially Appointed Assistant Professor, One Researcher joined our lab!