Effects of number of parallel runs and frequency of bias-strength replacement in generalized ensemble molecular dynamics simulations

by Takuya Shimato, Kota Kasahara, Junichi Higo, Takuya Takahashi
Published 2019-10-01

Studies on Molecular Dynamics of Intrinsically Disordered Proteins and Their Fuzzy Complexes: A Mini-Review

by Kota Kasahara, Hiroki Terazawa, Takuya Takahashi, Junichi Higo
Published 2019-01-01

Conformational Ensembles of an Intrinsically Disordered Protein pKID with and without a KIX Domain in Explicit Solvent Investigated by All-Atom Multicanonical Molecular Dynamics

by Haruki Nakamura, Mitsunori Takano, Jinzen Ikebe, Koji Umezawa, Junichi Higo
Published 2012-02-01

Cryptic-site binding mechanism of medium-sized Bcl-xL inhibiting compounds elucidated by McMD-based dynamic docking simulations

by Gert-Jan Bekker, Ikuo Fukuda, Junichi Higo, Yoshifumi Fukunishi, Narutoshi Kamiya
Published 2021-03-01

myPresto/omegagene 2020: a molecular dynamics simulation engine for virtual-system coupled sampling

by Kota Kasahara, Hiroki Terazawa, Hayato Itaya, Satoshi Goto, Haruki Nakamura, Takuya Takahashi, Junichi Higo
Published 2020-11-01

Difference of binding modes among three ligands to a receptor mSin3B corresponding to their inhibitory activities

by Tomonori Hayami, Narutoshi Kamiya, Kota Kasahara, Takeshi Kawabata, Jun-ichi Kurita, Yoshifumi Fukunishi, Yoshifumi Nishimura, Haruki Nakamura, Junichi Higo
Published 2021-03-01

GA-guided mD-VcMD: A genetic-algorithm-guided method for multi-dimensional virtual-system coupled molecular dynamics

by Junichi Higo, Ayumi Kusaka, Kota Kasahara, Narutoshi Kamiya, Itaya Hayato, Xie Qilin, Takuya Takahashi, Ikuo Fukuda, Kentaro Mori, Yutaka Hata, Yoshifumi Fukunishi
Published 2020-12-01