Publications by authors named "Tadaaki Mashimo"

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Structural Fluctuations of Aromatic Residues in an Apo-Form Reveal Cryptic Binding Sites: Implications for Fragment-Based Drug Design.
Shinji Iida, Hironori K Nakamura, Tadaaki Mashimo, Yoshifumi Fukunishi

J Phys Chem B· November 2020

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A adenosine receptor inhibition by the dihydropyridine calcium channel blocker nifedipine involves colonic fluid secretion.
Teita Asano, Yuto Noda, Ken-Ichiro Tanaka, Naoki Yamakawa, Mitsuhito Wada, Tadaaki Mashimo

Sci Rep· February 2020

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Prediction of Passive Membrane Permeability by Semi-Empirical Method Considering Viscous and Inertial Resistances and Different Rates of Conformational Change and Diffusion.
Yoshifumi Fukunishi, Tadaaki Mashimo, Takashi Kurosawa, Yoshinori Wakabayashi, Hironori K Nakamura

Mol Inform· January 2020

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Prediction of Protein-compound Binding Energies from Known Activity Data: Docking-score-based Method and its Applications.
Yoshifumi Fukunishi, Yasunobu Yamashita, Tadaaki Mashimo, Haruki Nakamura

Mol Inform· July 2018

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Miscellaneous Topics in Computer-Aided Drug Design: Synthetic Accessibility and GPU Computing, and Other Topics.
Yoshifumi Fukunishi, Tadaaki Mashimo, Kiyotaka Misoo, Yoshinori Wakabayashi, Toshiaki Miyaki

Curr Pharm Des· January 2018

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Variation of free-energy landscape of the p53 C-terminal domain induced by acetylation: Enhanced conformational sampling.
Shinji Iida, Tadaaki Mashimo, Takashi Kurosawa, Hironobu Hojo, Hiroya Muta

J Comput Chem· December 2016

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myPresto/omegagene: a GPU-accelerated molecular dynamics simulator tailored for enhanced conformational sampling methods with a non-Ewald electrostatic scheme.
Kota Kasahara, Benson Ma, Kota Goto, Bhaskar Dasgupta, Junichi Higo, Tadaaki Mashimo

Biophys Physicobiol· September 2016

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Elastic properties of dynein motor domain obtained from all-atom molecular dynamics simulations.
Narutoshi Kamiya, Tadaaki Mashimo, Yu Takano, Takahide Kon, Genji Kurisu

Protein Eng Des Sel· August 2016

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Virtual-system-coupled adaptive umbrella sampling to compute free-energy landscape for flexible molecular docking.
Junichi Higo, Bhaskar Dasgupta, Tadaaki Mashimo, Kota Kasahara, Yoshifumi Fukunishi

J Comput Chem· July 2015

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Synthesis and biological comparison of enantiomers of mepenzolate bromide, a muscarinic receptor antagonist with bronchodilatory and anti-inflammatory activities.
Yasunobu Yamashita, Ken-Ichiro Tanaka, Teita Asano, Naoki Yamakawa, Daisuke Kobayashi, Tadaaki Mashimo

Bioorg Med Chem· July 2014

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Molecular Dynamics Simulations Accelerated by GPU for Biological Macromolecules with a Non-Ewald Scheme for Electrostatic Interactions.
Tadaaki Mashimo, Yoshifumi Fukunishi, Narutoshi Kamiya, Yu Takano, Ikuo Fukuda

J Chem Theory Comput· December 2013

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In silico fragment screening by replica generation (FSRG) method for fragment-based drug design.
Yoshifumi Fukunishi, Tadaaki Mashimo, Masaya Orita, Kazuki Ohno, Haruki Nakamura

J Chem Inf Model· April 2009

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