Takuya Fujie

Publication Activity (10 Years)

Years Active: 2021-2024
Publications (10 Years): 5

Top Topics

Molecular Dynamics

Top Venues

J. Chem. Inf. Model.

Publications

Taisuke Boku, Masatake Sugita, Ryohei Kobayashi, Shinnosuke Furuya, Takuya Fujie, Masahito Ohue, Yutaka Akiyama
Improving Performance on Replica-Exchange Molecular Dynamics Simulations by Optimizing GPU Core Utilization. ICPP (2024)
Keisuke Yanagisawa, Takuya Fujie, Kazuki Takabatake, Yutaka Akiyama
QUBO Problem Formulation of Fragment-Based Protein-Ligand Flexible Docking. Entropy 26 (5) (2024)
Jianan Li, Keisuke Yanagisawa, Masatake Sugita, Takuya Fujie, Masahito Ohue, Yutaka Akiyama
CycPeptMPDB: A Comprehensive Database of Membrane Permeability of Cyclic Peptides. J. Chem. Inf. Model. 63 (7) (2023)
Masatake Sugita, Takuya Fujie, Keisuke Yanagisawa, Masahito Ohue, Yutaka Akiyama
Lipid Composition Is Critical for Accurate Membrane Permeability Prediction of Cyclic Peptides by Molecular Dynamics Simulations. J. Chem. Inf. Model. 62 (18) (2022)
Masatake Sugita, Satoshi Sugiyama, Takuya Fujie, Yasushi Yoshikawa, Keisuke Yanagisawa, Masahito Ohue, Yutaka Akiyama
Large-Scale Membrane Permeability Prediction of Cyclic Peptides Crossing a Lipid Bilayer Based on Enhanced Sampling Molecular Dynamics Simulations. J. Chem. Inf. Model. 61 (7) (2021)