Takuya Fujie

According to our database, Takuya Fujie authored at least 5 papers between 2021 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

QUBO Problem Formulation of Fragment-Based Protein-Ligand Flexible Docking.

Keisuke Yanagisawa, Takuya Fujie, Kazuki Takabatake, Yutaka Akiyama

Entropy, May, 2024

Improving Performance on Replica-Exchange Molecular Dynamics Simulations by Optimizing GPU Core Utilization.

Taisuke Boku, Masatake Sugita, Ryohei Kobayashi, Shinnosuke Furuya, Takuya Fujie, Masahito Ohue, Yutaka Akiyama

Proceedings of the 53rd International Conference on Parallel Processing, 2024

2023

CycPeptMPDB: A Comprehensive Database of Membrane Permeability of Cyclic Peptides.

Jianan Li, Keisuke Yanagisawa, Masatake Sugita, Takuya Fujie, Masahito Ohue, Yutaka Akiyama

J. Chem. Inf. Model., April, 2023

2022

Lipid Composition Is Critical for Accurate Membrane Permeability Prediction of Cyclic Peptides by Molecular Dynamics Simulations.

Masatake Sugita, Takuya Fujie, Keisuke Yanagisawa, Masahito Ohue, Yutaka Akiyama

J. Chem. Inf. Model., 2022

2021

Large-Scale Membrane Permeability Prediction of Cyclic Peptides Crossing a Lipid Bilayer Based on Enhanced Sampling Molecular Dynamics Simulations.

Masatake Sugita, Satoshi Sugiyama, Takuya Fujie, Yasushi Yoshikawa, Keisuke Yanagisawa, Masahito Ohue, Yutaka Akiyama

J. Chem. Inf. Model., 2021