Theoretical analysis of geometry and NMR isotope shift in hydrogen-bonding center of photoactive yellow protein by combination of multicomponent quantum mechanics and ONIOM scheme

Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics

(2014) Martin Dračínský et al.   CHEMISTRY-A EUROPEAN JOURNAL

Development of multicomponent hybrid density functional theory with polarizable continuum model for the analysis of nuclear quantum effect and solvent effect on NMR chemical shift

(2014) Yusuke Kanematsu et al.   JOURNAL OF CHEMICAL PHYSICS

Are There Really Low-Barrier Hydrogen Bonds in Proteins? The Case of Photoactive Yellow Protein

(2014) Marc Nadal-Ferret et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A theoretical study on the electronic structure of PYP chromophore in low barrier hydrogen bonding model

(2013) Kenji Hirano et al.   CHEMICAL PHYSICS

Solvent and H/D Isotope Effects on the Proton Transfer Pathways in Heteroconjugated Hydrogen-Bonded Phenol-Carboxylic Acid Anions Observed by Combined UV–vis and NMR Spectroscopy

(2013) Benjamin Koeppe et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method

(2013) Taro Udagawa et al.   MOLECULES

H Atom Positions and Nuclear Magnetic Resonance Chemical Shifts of Short H Bonds in Photoactive Yellow Protein

(2012) Keisuke Saito et al.   BIOCHEMISTRY

Theoretical analysis of the geometrical isotope effect on the hydrogen bonds in photoactive yellow protein with multi-component density functional theory

(2012) Yukiumi Kita et al.   CHEMICAL PHYSICS

Reaction Pathways of Proton Transfer in Hydrogen-Bonded Phenol–Carboxylate Complexes Explored by Combined UV–Vis and NMR Spectroscopy

(2011) Benjamin Koeppe et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Energetics of short hydrogen bonds in photoactive yellow protein

(2011) K. Saito et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations

(2010) Takehiro Yoshikawa et al.   CHEMICAL PHYSICS LETTERS

Theoretical study of NMR chemical shift induced by H/D isotope effect

(2010) Kimikazu Sugimori et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The chemical shift of deprotonated water dimer: Ab initio path integral simulation

(2010) Motoyuki Shiga et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear Quantum Effect on Molecular Magnetic Properties for Low Barrier Hydrogen-bonded Systems Based on Multicomponent Density Functional Theory

(2009) Yukiumi Kita et al.   CHEMISTRY LETTERS

OHO Hydrogen Bond Geometries and NMR Chemical Shifts: From Equilibrium Structures to Geometric H/D Isotope Effects, with Applications for Water, Protonated Water, and Compressed Ice

(2009) Hans-Heinrich Limbach et al.   ISRAEL JOURNAL OF CHEMISTRY

Hydrogen bond dynamics in the active site of photoactive yellow protein

(2009) P. A. Sigala et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Low-barrier hydrogen bond in photoactive yellow protein

(2009) S. Yamaguchi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

H∕D isotope effect of methyl internal rotation for acetaldehyde in ground state as calculated from a multicomponent molecular orbital method

(2008) Takayoshi Ishimoto et al.   JOURNAL OF CHEMICAL PHYSICS