Molecular Dynamics Simulation of the Excited-State Proton Transfer Mechanism in 3-Hydroxyflavone Using Explicit Hydration Models

Proton Transfer ◽

Transfer Mechanism ◽

Dynamics Simulation ◽

Atomic Crystal and Molecular Dynamics Simulation Structures of Human Carbonic Anhydrase II: Insights into the Proton Transfer Mechanism†,‡

Biochemistry ◽

10.1021/bi062066y ◽

2007 ◽

Vol 46 (11) ◽

pp. 2930-2937 ◽

Cited By ~ 98

Author(s):

S. Zoë Fisher ◽

C. Mark Maupin ◽

Monika Budayova-Spano ◽

Lakshmanan Govindasamy ◽

Chingkuang Tu ◽

...

Keyword(s):

Molecular Dynamics ◽

Carbonic Anhydrase ◽

Proton Transfer ◽

Transfer Mechanism ◽

Dynamics Simulation ◽

Carbonic Anhydrase Ii ◽

Human Carbonic Anhydrase ◽

Atomic Crystal

Quantum molecular dynamics simulation of proton transfer in cytochrome c oxidase

Biochimica et Biophysica Acta (BBA) - Bioenergetics ◽

10.1016/j.bbabio.2004.03.006 ◽

2004 ◽

Vol 1656 (2-3) ◽

pp. 189-202 ◽

Cited By ~ 32

Author(s):

R.I Cukier

Keyword(s):

Molecular Dynamics ◽

Cytochrome C ◽

Proton Transfer ◽

Cytochrome C Oxidase ◽

Dynamics Simulation ◽

Quantum Molecular Dynamics

Theoretical unraveling detailed excited state proton transfer mechanism for 2,5‐bis (benzoxazol‐2‐yl)thiophene‐3,4‐diol‐ethyl compound in different solvents

Journal of Physical Organic Chemistry ◽

10.1002/poc.4195 ◽

2021 ◽

Author(s):

Xiaoqian Zhang ◽

Huilin Wan ◽

Chaozheng Li ◽

Yufang Liu

Keyword(s):

Excited State ◽

Proton Transfer ◽

Transfer Mechanism ◽

Molecular‐dynamics simulation for a model nonadiabatic proton transfer reaction in solution

The Journal of Chemical Physics ◽

10.1063/1.459733 ◽

1991 ◽

Vol 94 (5) ◽

pp. 3619-3628 ◽

Cited By ~ 240

Author(s):

Daniel Borgis ◽

James T. Hynes

Keyword(s):

Molecular Dynamics ◽

Proton Transfer ◽

Transfer Reaction ◽

Proton Transfer Reaction ◽

Dynamics Simulation ◽

Reaction In Solution

Hybrid Quantum Classical Molecular Dynamics Simulation of the Proton-Transfer Reaction of HO-with HBr in Aqueous Clusters

The Journal of Physical Chemistry A ◽

10.1021/jp983678y ◽

1999 ◽

Vol 103 (26) ◽

pp. 5105-5112 ◽

Cited By ~ 12

Author(s):

M. Dolores Elola ◽

Dario A. Estrin ◽

Daniel Laria

Keyword(s):

Molecular Dynamics ◽

Proton Transfer ◽

Transfer Reaction ◽

Proton Transfer Reaction ◽

Dynamics Simulation ◽

Classical Molecular Dynamics

Efficient Free-Energy Calculation of Proton Transfer by Constrained Density Functional Theory and Geometrically Restrained Molecular Dynamics Simulation

Chemistry Letters ◽

10.1246/cl.210132 ◽

2021 ◽

Author(s):

Tatsuya Joutsuka ◽

Koji Ando

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Free Energy ◽

Proton Transfer ◽

Density Functional ◽

Dynamics Simulation ◽

Free Energy Calculation ◽

Energy Calculation ◽

Functional Theory

A distinct excited-state proton transfer mechanism for 4-(N-Substituted-amino)-1H-pyrrolo[2,3-b]pyridines in aprotic and protic solvents

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2019.117800 ◽

2020 ◽

Vol 231 ◽

pp. 117800 ◽

Cited By ~ 1

Author(s):

Changming Li ◽

Zhe Tang ◽

Panwang Zhou ◽

Wei Guo

Keyword(s):

Excited State ◽

Proton Transfer ◽

Transfer Mechanism ◽

Protic Solvents ◽

Enantioenrichment of racemic BINOL by way of excited state proton transfer

Chemical Communications ◽

10.1039/c8cc07949h ◽

2019 ◽

Vol 55 (9) ◽

pp. 1263-1266 ◽

Cited By ~ 3

Author(s):

Suliman Ayad ◽

Victoria Posey ◽

Anjan Das ◽

Jason M. Montgomery ◽

Kenneth Hanson

Keyword(s):

Excited State ◽

Proton Transfer ◽

Transfer Mechanism ◽

Chiral Auxiliary ◽

BINOL substituted with a chiral auxiliary group is enantioenriched up to 63% ee via an excited state proton transfer mechanism.

Investigation of excited state proton transfer mechanism for 2-(benzo[d]thiazol-2-yl)naphthalene-1,3-diol in different solvents

Chemical Physics ◽

10.1016/j.chemphys.2020.110914 ◽

2020 ◽

Vol 538 ◽

pp. 110914

Author(s):

Yu Zhao ◽

Songsong Liu ◽

Qingtian Meng ◽

Yuzhi Song

Keyword(s):

Excited State ◽

Proton Transfer ◽

Transfer Mechanism ◽

Tailoring the Schiff base photoswitching – a non-adiabatic molecular dynamics study of substituent effect on excited state proton transfer

Physical Chemistry Chemical Physics ◽

10.1039/c6cp08545h ◽

2017 ◽

Vol 19 (7) ◽

pp. 5318-5325 ◽

Cited By ~ 18

Author(s):

Joanna Jankowska ◽

Mario Barbatti ◽

Joanna Sadlej ◽

Andrzej L. Sobolewski

Keyword(s):

Molecular Dynamics ◽

Schiff Base ◽

Excited State ◽

Proton Transfer ◽

Substituent Effect ◽

Transfer Efficiency ◽

Dynamics reveals how to design chemical substitutions to control excited-state proton transfer efficiency.