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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

(3)

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Working Paper

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Akio Kitao

5 results in Authors: Akio Kitao

Theoretical and Computational Chemistry

Association/dissociation Mechanisms of Intrinsically Disordered Region of Protein Beyond Conformational Selection and Induced Fit

Duy Phuoc Tran, Akio Kitao

Version 1 posted 24 September 2019

655

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Theoretical and Computational Chemistry

Energetic and Kinetic Origin of CALB Interfacial Activation Revealed by PaCS-MD/MSM

Tegar Wijaya, Akio Kitao

Version 1 posted 28 March 2023

156

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Biological and Medicinal Chemistry

Inhibition of the Hexamerization of SARS-CoV-2 Endoribonuclease and Modeling of RNA Structures Bound to the Hexamer

Duy Tran, Yuta Taira, Takumi Ogawa, Ryoga Misu, Yoshiki Miyazawa, Akio Kitao

Version 1 posted 13 July 2021

260

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Biological and Medicinal Chemistry

Binding Free Energy of Protein/Ligand Complexes Calculated using Dissociation Parallel Cascade Selection Molecular Dynamics and Markov State Model

Hiroaki Hata, Duy Tran, Mohamed Marzouk, Akio Kitao

Version 1 posted 19 August 2021

482

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Theoretical and Computational Chemistry

Dissociation pathways of the p53 DNA binding domain from DNA and critical roles of key residues elucidated by dPaCS-MD/MSM

Mohamed Sobeh, Akio kitao

Version 1 posted 13 December 2021

212

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