List of works - Yu Takano

Capturing an initial intermediate during the P450nor enzymatic reaction using time-resolved XFEL crystallography and caged-substrate.

scientific article published on 17 November 2017

Common folding processes of mini-proteins: Partial formations of secondary structures initiate the immediate protein folding.

scientific article published on 13 February 2017

Computational Study on Atomic Structures, Electronic Properties, and Chemical Reactions at Surfaces and Interfaces and in Biomaterials

Creation of a binuclear purple copper site within a de novo coiled-coil protein

scientific article published on 28 September 2012

Creation of a type 1 blue copper site within a de novo coiled-coil protein scaffold

scientific article published on 2 December 2010

Crystal Structure, Exogenous Ligand Binding, and Redox Properties of an Engineered Diiron Active Site in a Bacterial Hemerythrin

scientific article

Density functional study of molecular interactions in secondary structures of proteins

scientific article

Direct Interaction between the Voltage Sensors Produces Cooperative Sustained Deactivation in Voltage-gated H+ Channel Dimers

scientific article

Effective exchange integrals and chemical indices for a phenalenyl radical dimeric pair

Effects of a remote mutation from the contact paratope on the structure of CDR-H3 in the anti-HIV neutralizing antibody PG16

scientific article published on 27 December 2019

Elastic properties of dynein motor domain obtained from all-atom molecular dynamics simulations

scientific article published on 21 June 2016

Enhanced conformational sampling method for proteins based on the TaBoo SeArch algorithm: application to the folding of a mini-protein, chignolin.

scientific article published on 18 February 2015

Fluctuation Flooding Method (FFM) for accelerating conformational transitions of proteins

scientific article published on March 2014

H 2 O 2 -dependent substrate oxidation by an engineered diiron site in a bacterial hemerythrin

scientific article

Hydrogen bond donors and acceptors are generally depolarized in α-helices as revealed by a molecular tailoring approach

scientific article published on 17 May 2019

Inverse Ubbelohde effect in the short hydrogen bond of photosystem II: Relation between H/D isotope effect and symmetry in potential energy profile.

scientific article published on 27 June 2016

Mechanistic insights in charge-transfer-induced luminescence of 1,2-dioxetanones with a substituent of low oxidation potential.

scientific article published in June 2005

Mg2+-dependent interactions of ATP with the cystathionine-β-synthase (CBS) domains of a magnesium transporter

scientific journal article

Molecular Dynamics Simulations Accelerated by GPU for Biological Macromolecules with a Non-Ewald Scheme for Electrostatic Interactions.

scientific article published on 19 November 2013

NMR characterization of the interaction of the endonuclease domain of MutL with divalent metal ions and ATP

scientific article (publication date: 2014)

Protein folding pathways extracted by OFLOOD: Outlier FLOODing method

scientific article published on 03 November 2014

Quantitative Assessment of rPM6 for Fluorine- and Chlorine-Containing Metal Complexes: Comparison with Experimental, First-Principles, and Other Semiempirical Results

Reparameterization of PM6 Applied to Organic Diradical Molecules

scientific article

TaBoo SeArch Algorithm with a Modified Inverse Histogram for Reproducing Biologically Relevant Rare Events of Proteins

scientific article published on 12 April 2016

Theoretical investigation of the electronic asymmetry of the special pair cation radical in the photosynthetic type-II reaction center.

scientific article

Theory for trivial trajectory parallelization of multicanonical molecular dynamics and application to a polypeptide in water

scientific article published on 15 December 2010

List of works by Yu Takano

Capturing an initial intermediate during the P450nor enzymatic reaction using time-resolved XFEL crystallography and caged-substrate.

Common folding processes of mini-proteins: Partial formations of secondary structures initiate the immediate protein folding.

Computational Study on Atomic Structures, Electronic Properties, and Chemical Reactions at Surfaces and Interfaces and in Biomaterials

Creation of a binuclear purple copper site within a de novo coiled-coil protein

Creation of a type 1 blue copper site within a de novo coiled-coil protein scaffold

Crystal Structure, Exogenous Ligand Binding, and Redox Properties of an Engineered Diiron Active Site in a Bacterial Hemerythrin

Density functional study of molecular interactions in secondary structures of proteins

Direct Interaction between the Voltage Sensors Produces Cooperative Sustained Deactivation in Voltage-gated H+ Channel Dimers

Effective exchange integrals and chemical indices for a phenalenyl radical dimeric pair

Effects of a remote mutation from the contact paratope on the structure of CDR-H3 in the anti-HIV neutralizing antibody PG16

Elastic properties of dynein motor domain obtained from all-atom molecular dynamics simulations

Enhanced conformational sampling method for proteins based on the TaBoo SeArch algorithm: application to the folding of a mini-protein, chignolin.

Fluctuation Flooding Method (FFM) for accelerating conformational transitions of proteins

H 2 O 2 -dependent substrate oxidation by an engineered diiron site in a bacterial hemerythrin

Hydrogen bond donors and acceptors are generally depolarized in α-helices as revealed by a molecular tailoring approach

Inverse Ubbelohde effect in the short hydrogen bond of photosystem II: Relation between H/D isotope effect and symmetry in potential energy profile.

Mechanistic insights in charge-transfer-induced luminescence of 1,2-dioxetanones with a substituent of low oxidation potential.

Mg2+-dependent interactions of ATP with the cystathionine-β-synthase (CBS) domains of a magnesium transporter

Molecular Dynamics Simulations Accelerated by GPU for Biological Macromolecules with a Non-Ewald Scheme for Electrostatic Interactions.

NMR characterization of the interaction of the endonuclease domain of MutL with divalent metal ions and ATP

Protein folding pathways extracted by OFLOOD: Outlier FLOODing method

Quantitative Assessment of rPM6 for Fluorine- and Chlorine-Containing Metal Complexes: Comparison with Experimental, First-Principles, and Other Semiempirical Results

Reparameterization of PM6 Applied to Organic Diradical Molecules

TaBoo SeArch Algorithm with a Modified Inverse Histogram for Reproducing Biologically Relevant Rare Events of Proteins

Theoretical investigation of the electronic asymmetry of the special pair cation radical in the photosynthetic type-II reaction center.

Theory for trivial trajectory parallelization of multicanonical molecular dynamics and application to a polypeptide in water