Building a macro-mixing dual-basin Gō model using the Multistate Bennett Acceptance Ratio

por Shinobu, Ai, Kobayashi, Chigusa, Matsunaga, Yasuhiro, Sugita, Yuji
Publicado 2019

Structural and energetic analysis of metastable intermediate states in the E1P–E2P transition of Ca(2+)-ATPase

por Kobayashi, Chigusa, Matsunaga, Yasuhiro, Jung, Jaewoon, Sugita, Yuji
Publicado 2021

Anharmonic Vibrational Analysis of Biomolecules and Solvated Molecules Using Hybrid QM/MM Computations

por Yagi, Kiyoshi, Yamada, Kenta, Kobayashi, Chigusa, Sugita, Yuji
Publicado 2019

Elucidation of interactions regulating conformational stability and dynamics of SARS-CoV-2 S-protein

por Mori, Takaharu, Jung, Jaewoon, Kobayashi, Chigusa, Dokainish, Hisham M., Re, Suyong, Sugita, Yuji
Publicado 2021

Unraveling SARS-CoV-2 spike protein activation pathway reveals unprecedented cryptic pockets

por Dokainish, Hisham M., Re, Suyong, Mori, Takaharu, Kobayashi, Chigusa, Jung, Jaewoon, Sugita, Yuji
Publicado 2022

The inherent flexibility of receptor binding domains in SARS-CoV-2 spike protein

por Dokainish, Hisham M, Re, Suyong, Mori, Takaharu, Kobayashi, Chigusa, Jung, Jaewoon, Sugita, Yuji
Publicado 2022

GENESIS: a hybrid-parallel and multi-scale molecular dynamics simulator with enhanced sampling algorithms for biomolecular and cellular simulations

por Jung, Jaewoon, Mori, Takaharu, Kobayashi, Chigusa, Matsunaga, Yasuhiro, Yoda, Takao, Feig, Michael, Sugita, Yuji
Publicado 2015

Implementation of residue-level coarse-grained models in GENESIS for large-scale molecular dynamics simulations

por Tan, Cheng, Jung, Jaewoon, Kobayashi, Chigusa, Torre, Diego Ugarte La, Takada, Shoji, Sugita, Yuji
Publicado 2022