Modified Hamiltonian in FEP Calculations for Reducing the Computational Cost of Electrostatic Interactions

por Oshima, Hiraku, Sugita, Yuji
Publicado 2022

Encounter complexes and hidden poses of kinase-inhibitor binding on the free-energy landscape

por Re, Suyong, Oshima, Hiraku, Kasahara, Kento, Kamiya, Motoshi, Sugita, Yuji
Publicado 2019

Modified Protein-Water Interactions in CHARMM36m for Thermodynamics and Kinetics of Proteins in Dilute and Crowded Solutions

por Matsubara, Daiki, Kasahara, Kento, Dokainish, Hisham M., Oshima, Hiraku, Sugita, Yuji
Publicado 2022

Binding of an RNA aptamer and a partial peptide of a prion protein: crucial importance of water entropy in molecular recognition

por Hayashi, Tomohiko, Oshima, Hiraku, Mashima, Tsukasa, Nagata, Takashi, Katahira, Masato, Kinoshita, Masahiro
Publicado 2014

Use of multistate Bennett acceptance ratio method for free-energy calculations from enhanced sampling and free-energy perturbation

por Matsunaga, Yasuhiro, Kamiya, Motoshi, Oshima, Hiraku, Jung, Jaewoon, Ito, Shingo, Sugita, Yuji
Publicado 2022

Reduced efficacy of a Src kinase inhibitor in crowded protein solution

por Kasahara, Kento, Re, Suyong, Nawrocki, Grzegorz, Oshima, Hiraku, Mishima-Tsumagari, Chiemi, Miyata-Yabuki, Yukako, Kukimoto-Niino, Mutsuko, Yu, Isseki, Shirouzu, Mikako, Feig, Michael, Sugita, Yuji
Publicado 2021