Yohsuke Hagiwara

发表

Recent advances in jointed quantum mechanics and molecular mechanics calculations of biological macromolecules: schemes and applications coupled to ab initio calculations

Yohsuke Hagiwara, M. Tateno, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

Functional roles of a structural element involving Na+-pi interactions in the catalytic site of T1 lipase revealed by molecular dynamics simulations.

Yohsuke Hagiwara, M. Tateno, H. Matsumura, 2009, Journal of the American Chemical Society.

Molecular modeling of vasopressin receptor and in silico screening of V1b receptor antagonists

Y. Fukunishi, Haruki Nakamura, Yohsuke Hagiwara, 2013, Expert opinion on drug discovery.

Discovering a hidden binding site of spermidine synthase inhibitors for Chagas disease by combining molecular simulations and X-ray crystallography

T. Ishida, Y. Akiyama, M. Sekijima, 2021 .

In silico, in vitro, X-ray crystallography, and integrated strategies for discovering spermidine synthase inhibitors for Chagas disease

T. Ishida, Y. Akiyama, M. Sekijima, 2017, Scientific Reports.

Unidirectional Mechanistic Valved Mechanisms for Ammonia Transport in GatCAB.

Yohsuke Hagiwara, M. Tateno, Jiyoung Kang, 2012, Journal of chemical theory and computation.

Nambu-Jacobi structures and Jacobi algebroids

Yohsuke Hagiwara, 2004 .

Leibniz algebras associated with foliations

Yohsuke Hagiwara, T. Mizutani, 2002 .

Nambu-Dirac manifolds

Yohsuke Hagiwara, 2002 .

In silico, in vitro, X-ray crystallography, and integrated strategies for discovering spermidine synthase inhibitors for Chagas disease

T. Ishida, Y. Akiyama, M. Sekijima, 2017, Scientific Reports.

Pharmacophore Modeling for Anti-Chagas Drug Design Using the Fragment Molecular Orbital Method

M. Sekijima, T. Honma, Yohsuke Hagiwara, 2015, PloS one.

A novel computational scheme for accurate and efficient evaluation of π–π and π–σ stacking

Yohsuke Hagiwara, M. Tateno, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

Evaluation of stabilization energies in π–π and cation–π interactions involved in biological macromolecules by ab initio calculations

Yohsuke Hagiwara, M. Tateno, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

Structural Instability of the Active Site of T1 Lipase Induced by Replacement of Na(+) with Water Complexed with the Phenylalanine Aromatic Ring.

Yohsuke Hagiwara, M. Tateno, Jiyoung Kang, 2011, Journal of chemical theory and computation.

Editing mechanism of aminoacyl-tRNA synthetases operates by a hybrid ribozyme/protein catalyst.

O. Nureki, M. Field, Yohsuke Hagiwara, 2010, Journal of the American Chemical Society.

Identification of the nucleophilic factors and the productive complex for the editing reaction by leucyl‐tRNA synthetase

O. Nureki, Yohsuke Hagiwara, M. Tateno, 2009, FEBS letters.

Biological Applications of Hybrid Quantum Mechanics/Molecular Mechanics Calculation

Yohsuke Hagiwara, M. Tateno, Jiyoung Kang, 2012, Journal of biomedicine & biotechnology.

Evaluation of Electronic and Geometrical Properties of the Blue Copper Site in Fully Solvated Azurin by QM/MM Hybrid Calculations Using a New Interface Program Connecting QM and MM Engines

Yohsuke Hagiwara, M. Tateno, T. Ohta, 2009 .

Structural modelling of the complex of leucyl‐tRNA synthetase and mis‐aminoacylated tRNALeu

O. Nureki, Yohsuke Hagiwara, M. Tateno, 2009, FEBS letters.

First principles molecular dynamics study of catalytic reactions of biological macromolecular systems: toward analyses with QM/MM hybrid molecular simulations

M. Boero, Yohsuke Hagiwara, M. Tateno, 2007, Journal of physics. Condensed matter : an Institute of Physics journal.

Discovery of a Hidden Trypanosoma cruzi Spermidine Synthase Binding Site and Inhibitors through In Silico, In Vitro, and X-ray Crystallography

T. Ishida, Y. Akiyama, M. Sekijima, 2023, ACS omega.