Opening Mechanism of G·T/U Pairs in DNA and RNA Duplexes: A Combined Study of Imino Proton Exchange and Molecular Dynamics Simulation

Journal of the American Chemical Society ◽

10.1021/ja0470721 ◽

2004 ◽

Vol 126 (44) ◽

pp. 14659-14667 ◽

Author(s):

Péter Várnai ◽

Muriel Canalia ◽

Jean-Louis Leroy

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Proton Exchange ◽

Dynamics Simulation ◽

Imino Proton ◽

Dna And Rna ◽

Rna Duplexes ◽

Imino Proton Exchange

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Sequence and conformational effects on imino proton exchange in A · T- and A · U-containing DNA and RNA duplexes

Biopolymers ◽

10.1002/bip.360240410 ◽

1985 ◽

Vol 24 (4) ◽

pp. 711-724 ◽

Author(s):

Peter A. Mirau ◽

David R. Kearns

Keyword(s):

Proton Exchange ◽

Imino Proton ◽

Dna And Rna ◽

Conformational Effects ◽

Rna Duplexes ◽

Imino Proton Exchange

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Molecular dynamics simulation of radiation grafted FEP films as proton exchange membranes: Effects of the side chain length

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2017.09.043 ◽

2017 ◽

Vol 42 (50) ◽

pp. 29977-29987 ◽

Author(s):

Xue Li ◽

Yang Zhao ◽

Weiwei Li ◽

Shubo Wang ◽

Xuegang Liu ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Chain Length ◽

Proton Exchange Membranes ◽

Proton Exchange ◽

Dynamics Simulation ◽

Side Chain Length

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Molecular dynamics simulation study of a polynorbornene-based polymer: A prediction of proton exchange membrane design and performance

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2016.05.254 ◽

2016 ◽

Vol 41 (36) ◽

pp. 16254-16263 ◽

Author(s):

Xue Li ◽

Yang Zhao ◽

Shubo Wang ◽

Xiaofeng Xie

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Proton Exchange Membrane ◽

Proton Exchange ◽

Dynamics Simulation ◽

Membrane Design ◽

And Performance ◽

Exchange Membrane

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Imino Proton Exchange and Base-Pair Kinetics in RNA Duplexes†

Biochemistry ◽

10.1021/bi010385d ◽

2001 ◽

Vol 40 (30) ◽

pp. 8898-8904 ◽

Author(s):

K. Snoussi ◽

J.-L. Leroy

Keyword(s):

Base Pair ◽

Proton Exchange ◽

Imino Proton ◽

Rna Duplexes ◽

Imino Proton Exchange

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Molecular Dynamics Simulation Study of a Polysulfone-Based Anion Exchange Membrane in Comparison with the Proton Exchange Membrane

The Journal of Physical Chemistry C ◽

10.1021/jp412473j ◽

2014 ◽

Vol 118 (24) ◽

pp. 12577-12587 ◽

Author(s):

Kyung Won Han ◽

Kwan Ho Ko ◽

Khaldoon Abu-Hakmeh ◽

Chulsung Bae ◽

Young Jun Sohn ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Anion Exchange ◽

Simulation Study ◽

Proton Exchange Membrane ◽

Anion Exchange Membrane ◽

Proton Exchange ◽

Dynamics Simulation ◽

Exchange Membrane

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Computational evaluation of the stability of 2′-O-methyl-RNA/RNA duplexes incorporating 3-deazaguanine derivatives by ab initio calculations and a molecular dynamics simulation

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.12.012 ◽

2009 ◽

Vol 899 (1-3) ◽

pp. 54-60 ◽

Author(s):

Takeshi Sasami ◽

Ryuya Tawarada ◽

Akihiro Ohkubo ◽

Mitsuo Sekine ◽

Kohji Seio

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio Calculations ◽

Ab Initio ◽

Dynamics Simulation ◽

Computational Evaluation ◽

Rna Duplexes ◽

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The Temperature Effect on the Diffusion Processes of Water and Proton in the Proton Exchange Membrane Using Molecular Dynamics Simulation

Numerical Heat Transfer Part A Applications ◽

10.1080/10407782.2013.784677 ◽

2013 ◽

Vol 65 (3) ◽

pp. 216-228 ◽

Author(s):

Lei Chen ◽

Ya-Ling He ◽

Wen-Quan Tao

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Temperature Effect ◽

Proton Exchange Membrane ◽

Diffusion Processes ◽

Proton Exchange ◽

Dynamics Simulation ◽

Exchange Membrane

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Atomistic and Coarse-Grained Molecular Dynamics Simulation of a Cross-Linked Sulfonated Poly(1,3-cyclohexadiene)-Based Proton Exchange Membrane

Macromolecules ◽

10.1021/ma300383z ◽

2012 ◽

Vol 45 (16) ◽

pp. 6669-6685 ◽

Author(s):

Qifei Wang ◽

Nethika S. Suraweera ◽

David J. Keffer ◽

Suxiang Deng ◽

Jimmy Mays

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Proton Exchange Membrane ◽

Proton Exchange ◽

Dynamics Simulation ◽

Coarse Grained ◽

Exchange Membrane ◽

Sulfonated Poly ◽

Coarse Grained Molecular Dynamics

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Atomistic and Coarse-Grained Molecular Dynamics Simulation of a Cross-Linked Sulfonated Poly (1, 3-Cyclohexadiene)-Based Proton Exchange Membrane

ECS Meeting Abstracts ◽

10.1149/ma2012-01/27/1040 ◽

2012 ◽

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Proton Exchange Membrane ◽

Proton Exchange ◽

Dynamics Simulation ◽

Coarse Grained ◽

Exchange Membrane ◽

Sulfonated Poly ◽

Coarse Grained Molecular Dynamics

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Molecular dynamics simulation of oxygen transport characteristics in the electrolyte membrane of PEMFC

International Journal of Numerical Methods for Heat &amp Fluid Flow ◽

10.1108/hff-10-2016-0430 ◽

2018 ◽

Vol 28 (2) ◽

pp. 289-296 ◽

Author(s):

Mahiro Kato ◽

Asegun Henry ◽

Samuel Graham ◽

Duc Hong Doan ◽

Kazuyoshi Fushinobu

Keyword(s):

Molecular Dynamics ◽

Diffusion Coefficient ◽

Molecular Dynamics Simulation ◽

Oxygen Transport ◽

Proton Exchange Membrane ◽

Molecular Transport ◽

Proton Exchange ◽

Dynamics Simulation ◽

Content Type ◽

Electrolyte Membrane

Purpose This paper aims to investigate the oxygen transport characteristics in the electrolyte membrane of proton exchange membrane fuel cell (PEMFC), in particular, the water content dependence and the microscopic view of the molecular transport. Design/methodology/approach Molecular dynamics simulation is used to examine the oxygen transport characteristics in the electrolyte membrane of PEMFC that we have experimentally observed in our previous study. Findings Molecular dynamics simulation well predicts the diffusion coefficient of oxygen in the membrane. It was found that the oxygen molecules have preference in their transport passage that governs the property. Originality/value First attempt is to theoretically examine the experimentally observed water uptake dependence of the oxygen diffusion coefficient in membrane and to explain the mechanism.

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