Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of base pairs

Communication: A concerted mechanism between proton transfer of Zundel anion and displacement of counter cation

(2011) Akihito Koizumi et al.   JOURNAL OF CHEMICAL PHYSICS

Energy Landscape Analyses of Disordered Histone Tails Reveal Special Organization of Their Conformational Dynamics

(2011) Davit A. Potoyan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantum nature of the hydrogen bond

(2011) X.-Z. Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Nuclear quantum effect on the hydrogen-bonded structure of guanine–cytosine pair

(2011) Masashi Daido et al.   THEORETICAL CHEMISTRY ACCOUNTS

Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion: Application to fluoride ion-water cluster

(2010) Kimichi Suzuki et al.   JOURNAL OF CHEMICAL PHYSICS

Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields

(2010) Martin Korth   Journal of Chemical Theory and Computation

Microhydration of the Guanine−Guanine and Guanine−Cytosine Base Pairs†

(2010) Shu-hei Urashima et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Enol Tautomers of Watson−Crick Base Pair Models Are Metastable Because of Nuclear Quantum Effects

(2010) Alejandro Pérez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydration effect on the optical property of a DNA fiber: First-principles and molecular dynamics studies

(2010) Takenori Yamamoto et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters

(2010) Masataka Sugimoto et al.   Computational and Theoretical Chemistry

Principal component analysis of native ensembles of biomolecular structures (PCA_NEST): insights into functional dynamics

(2009) Lee-Wei Yang et al.   BIOINFORMATICS

First-Principles Quantum Calculations on the Infrared Spectrum and Vibrational Dynamics of the Guanine-Cytosine Base Pair

(2009) Kiyoshi Yagi et al.   CHEMPHYSCHEM

Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes

(2009) Jan Řezáč et al.   Journal of Chemical Theory and Computation

A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods

(2009) Martin Korth et al.   Journal of Chemical Theory and Computation

Intermolecular Proton Transfer in Microhydrated Guanine−Cytosine Base Pairs: a New Mechanism for Spontaneous Mutation in DNA

(2009) J. P. Cerón-Carrasco et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of Hydration on the Proton Transfer Mechanism in the Adenine−Thymine Base Pair

(2009) J. P. Cerón-Carrasco et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Dynamic Quantum Isotope Effects on Multiple Proton-Transfer Reactions

(2008) Yasuteru Shigeta et al.   BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN

Geometric Isotope Effect on the N2H7+ Cation and N2H5− Anion by Ab Initio Path Integral Molecular Dynamics Simulation

(2008) Hiroaki Ishibashi et al.   CHEMPHYSCHEM

A time-dependent quantum dynamics investigation of the guanine-cytosine system: A six-dimensional model

(2008) Giovanni Villani   JOURNAL OF CHEMICAL PHYSICS

Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on the fourth order Trotter expansion

(2008) Kimichi Suzuki et al.   JOURNAL OF CHEMICAL PHYSICS