Collection 01 March 2019

Molecular reaction dynamics

Advances in molecular beam and laser techniques have made it possible to study chemical reactions experimentally at an increasingly granular level. Theoretical studies of reactions have also expanded thanks to improvements in computational methods for modelling large molecular systems. This Collection assembles research Articles furthering our understanding of reaction dynamics.

Editors

King-Chuen Lin

King-Chuen Lin

National Taiwan University, Taiwan

Research Articles

Universality of fold-encoded localized vibrations in enzymes
- Yann Chalopin
- Francesco Piazza
- Marcel Filoche
ArticleOpen Access6 Sep 2019 Scientific Reports
A Barrierless Pathway Accessing the C₉H₉ and C₉H₈ Potential Energy Surfaces via the Elementary Reaction of Benzene with 1-Propynyl
- Aaron M. Thomas
- Srinivas Doddipatla
- Alexander M. Mebel
ArticleOpen Access26 Nov 2019 Scientific Reports
Experimental Protein Molecular Dynamics: Broadband Dielectric Spectroscopy coupled with nanoconfinement
- Laëtitia Bourgeat
- Anatoli Serghei
- Claire Lesieur
ArticleOpen Access29 Nov 2019 Scientific Reports
[¹³C₆,D₈]2-deoxyglucose phosphorylation by hexokinase shows selectivity for the β-anomer
- Gal Sapir
- Talia Harris
- Rachel Katz-Brull
ArticleOpen Access23 Dec 2019 Scientific Reports
Rapid zero-trans kinetics of Cs⁺ exchange in human erythrocytes quantified by dissolution hyperpolarized ¹³³Cs⁺ NMR spectroscopy
- Philip W. Kuchel
- Magnus Karlsson
- Jan Henrik Ardenkjaer-Larsen
ArticleOpen Access23 Dec 2019 Scientific Reports
Self-assembled kanamycin antibiotic-inorganic microflowers and their application as a photocatalyst for the removal of organic dyes
- Ratan W. Jadhav
- Duong Duc La
- Sheshanath V. Bhosale
ArticleOpen Access13 Jan 2020 Scientific Reports
Coherent intradimer dynamics in reaction centers of photosynthetic green bacterium Chloroflexus aurantiacus
- Andrei G. Yakovlev
- Vladimir A. Shuvalov
ArticleOpen Access14 Jan 2020 Scientific Reports
Effects of Strontium incorporation to Mg-Zn-Ca biodegradable bulk metallic glass investigated by molecular dynamics simulation and density functional theory calculation
- Shih-Jye Sun
- Shin-Pon Ju
- I-Jui Lee
ArticleOpen Access13 Feb 2020 Scientific Reports
Quantum dynamics studies of isotope effects in the Mg⁺(3p) + HD → MgH⁺/MgD⁺ + D/H insertion reaction
- Ye Mao
- Jiuchuang Yuan
- Maodu Chen
ArticleOpen Access25 Feb 2020 Scientific Reports
The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer
- Xiangtao Chen
- Wenhua Qiao
- Jingang Wang
ArticleOpen Access28 Feb 2020 Scientific Reports
Time-resolved cathodoluminescence of DNA triggered by picosecond electron bunches
- Jean Philippe Renault
- Bruno Lucas
- Marie Géléoc
ArticleOpen Access19 Mar 2020 Scientific Reports
Dynamical Quantum Filtering via Enhanced Scattering of para-H₂ on the Orientationally Anisotropic Potential of SrTiO₃(001)
- Koji Shimizu
- Wilson Agerico Diño
- Ayako Yajima
ArticleOpen Access3 Apr 2020 Scientific Reports
Structural dynamics effects on the electronic predissociation of alkyl iodides
- Marta L. Murillo-Sánchez
- Alexandre Zanchet
- Luis Bañares
ArticleOpen Access21 Apr 2020 Scientific Reports
Molecular dynamics simulation of proton-transfer coupled rotations in ATP synthase F_O motor
- Shintaroh Kubo
- Toru Niina
- Shoji Takada
ArticleOpen Access19 May 2020 Scientific Reports
Computational studies on the gas phase reaction of methylenimine (CH₂NH) with water molecules
- Mohamad Akbar Ali
ArticleOpen Access3 Jul 2020 Scientific Reports
Effects of conical intersections on hyperfine quenching of hydroxyl OH in collision with an ultracold Sr atom
- Ming Li
- Jacek Kłos
- Svetlana Kotochigova
ArticleOpen Access24 Aug 2020 Scientific Reports
The physical origin of rate promoting vibrations in enzymes revealed by structural rigidity
- Yann Chalopin
ArticleOpen Access15 Oct 2020 Scientific Reports
Intrinsic molecular vibration and rigorous vibrational assignment of benzene by first-principles molecular dynamics
- Shaoqing Wang
ArticleOpen Access21 Oct 2020 Scientific Reports
Statistics for the analysis of molecular dynamics simulations: providing P values for agonist-dependent GPCR activation
- Agustín Bruzzese
- James A. R. Dalton
- Jesús Giraldo
ArticleOpen Access17 Nov 2020 Scientific Reports
Gas-phase amination of aromatic hydrocarbons by corona discharge-assisted nitrogen fixation
- Shanshan Shen
- Yunfeng Chai
- Yuanjiang Pan
ArticleOpen Access2 Feb 2021 Scientific Reports
Molecular function recognition by supervised projection pursuit machine learning
- Tyler Grear
- Chris Avery
- Donald J. Jacobs
ArticleOpen Access19 Feb 2021 Scientific Reports
Allostery of atypical modulators at oligomeric G protein-coupled receptors
- Rabindra V. Shivnaraine
- Brendan Kelly
- John Ellis
ArticleOpen Access29 Apr 2021 Scientific Reports
Overlimiting current near a nanochannel a new insight using molecular dynamics simulations
- D. Manikandan
- Vishal V. R. Nandigana
ArticleOpen Access26 Jul 2021 Scientific Reports

Molecular reaction dynamics

Editors

Research Articles

Universality of fold-encoded localized vibrations in enzymes

A Barrierless Pathway Accessing the C₉H₉ and C₉H₈ Potential Energy Surfaces via the Elementary Reaction of Benzene with 1-Propynyl

Experimental Protein Molecular Dynamics: Broadband Dielectric Spectroscopy coupled with nanoconfinement

[¹³C₆,D₈]2-deoxyglucose phosphorylation by hexokinase shows selectivity for the β-anomer

Rapid zero-trans kinetics of Cs⁺ exchange in human erythrocytes quantified by dissolution hyperpolarized ¹³³Cs⁺ NMR spectroscopy

Self-assembled kanamycin antibiotic-inorganic microflowers and their application as a photocatalyst for the removal of organic dyes

Coherent intradimer dynamics in reaction centers of photosynthetic green bacterium Chloroflexus aurantiacus

Effects of Strontium incorporation to Mg-Zn-Ca biodegradable bulk metallic glass investigated by molecular dynamics simulation and density functional theory calculation

Quantum dynamics studies of isotope effects in the Mg⁺(3p) + HD → MgH⁺/MgD⁺ + D/H insertion reaction

The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer

Time-resolved cathodoluminescence of DNA triggered by picosecond electron bunches

Dynamical Quantum Filtering via Enhanced Scattering of para-H₂ on the Orientationally Anisotropic Potential of SrTiO₃(001)

Structural dynamics effects on the electronic predissociation of alkyl iodides

Molecular dynamics simulation of proton-transfer coupled rotations in ATP synthase F_O motor

Computational studies on the gas phase reaction of methylenimine (CH₂NH) with water molecules

Effects of conical intersections on hyperfine quenching of hydroxyl OH in collision with an ultracold Sr atom

The physical origin of rate promoting vibrations in enzymes revealed by structural rigidity

Intrinsic molecular vibration and rigorous vibrational assignment of benzene by first-principles molecular dynamics

Statistics for the analysis of molecular dynamics simulations: providing P values for agonist-dependent GPCR activation

Gas-phase amination of aromatic hydrocarbons by corona discharge-assisted nitrogen fixation

Molecular function recognition by supervised projection pursuit machine learning

Allostery of atypical modulators at oligomeric G protein-coupled receptors

Overlimiting current near a nanochannel a new insight using molecular dynamics simulations

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Molecular reaction dynamics

Editors

King-Chuen Lin

Research Articles

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