Network of Conformational Transitions Revealed by Molecular Dynamics Simulations of the Carbonic Anhydrase II Apo-Enzyme

Huishu Ma; Anbang Li; Kaifu Gao

doi:10.1021/acsomega.7b01414

Network of Conformational Transitions Revealed by Molecular Dynamics Simulations of the Carbonic Anhydrase II Apo-Enzyme

ACS Omega ◽

10.1021/acsomega.7b01414 ◽

2017 ◽

Vol 2 (11) ◽

pp. 8414-8420 ◽

Cited By ~ 4

Author(s):

Huishu Ma ◽

Anbang Li ◽

Kaifu Gao

Keyword(s):

Molecular Dynamics ◽

Carbonic Anhydrase ◽

Molecular Dynamics Simulations ◽

Conformational Transitions ◽

Carbonic Anhydrase Ii ◽

Dynamics Simulations

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Molecular Dynamics Simulations of H2NSO2C6H4CONH(Gly)3OBn Bound to the Active Site of Human Carbonic Anhydrase II

Journal of the American Chemical Society ◽

10.1021/ja00128a001 ◽

1995 ◽

Vol 117 (23) ◽

pp. 6153-6164 ◽

Cited By ~ 9

Author(s):

Donovan N. Chin ◽

George M. Whitesides

Keyword(s):

Molecular Dynamics ◽

Carbonic Anhydrase ◽

Molecular Dynamics Simulations ◽

Active Site ◽

Carbonic Anhydrase Ii ◽

Human Carbonic Anhydrase ◽

Dynamics Simulations

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Dynamic Force Field Models: Molecular Dynamics Simulations of Human Carbonic Anhydrase II Using a Quantum Mechanical/Molecular Mechanical Coupled Potential

The Journal of Physical Chemistry ◽

10.1021/j100028a030 ◽

1995 ◽

Vol 99 (28) ◽

pp. 11266-11275 ◽

Cited By ~ 43

Author(s):

David S. Hartsough ◽

Kenneth M. Jr. Merz

Keyword(s):

Molecular Dynamics ◽

Carbonic Anhydrase ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Carbonic Anhydrase Ii ◽

Quantum Mechanical ◽

Dynamic Force ◽

Human Carbonic Anhydrase ◽

Dynamics Simulations

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Ab Initio and Hybrid Molecular Dynamics Simulations of the Active Site of Human Carbonic Anhydrase II: A Test Case Study

ACS Symposium Series - Combined Quantum Mechanical and Molecular Mechanical Methods ◽

10.1021/bk-1998-0712.ch017 ◽

1998 ◽

pp. 264-274 ◽

Cited By ~ 3

Author(s):

Ursula Röthlisberger

Keyword(s):

Molecular Dynamics ◽

Carbonic Anhydrase ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Active Site ◽

Carbonic Anhydrase Ii ◽

Test Case ◽

Human Carbonic Anhydrase ◽

Dynamics Simulations

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Molecular dynamics simulations of human carbonic anhydrase II: Insight into experimental results and the role of solvation

Proteins Structure Function and Bioinformatics ◽

10.1002/(sici)1097-0134(19981001)33:1<119::aid-prot11>3.0.co;2-o ◽

1998 ◽

Vol 33 (1) ◽

pp. 119-134 ◽

Cited By ~ 26

Author(s):

Dongsheng Lu ◽

Gregory A. Voth

Keyword(s):

Molecular Dynamics ◽

Carbonic Anhydrase ◽

Molecular Dynamics Simulations ◽

Experimental Results ◽

Carbonic Anhydrase Ii ◽

Human Carbonic Anhydrase ◽

Dynamics Simulations ◽

Insight Into

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1I1345 Origin of mechanical strength of carbonic anhydrase II studied by molecular dynamics simulations

Seibutsu Butsuri ◽

10.2142/biophys.42.s49_4 ◽

2002 ◽

Vol 42 (supplement2) ◽

pp. S49

Author(s):

S. Ohta-Iino ◽

Mohammad Taufiq Alam ◽

A. Ikai

Keyword(s):

Molecular Dynamics ◽

Carbonic Anhydrase ◽

Mechanical Strength ◽

Molecular Dynamics Simulations ◽

Carbonic Anhydrase Ii ◽

Dynamics Simulations

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Molecular Dynamics Simulations of the Unbinding of Phenylsulfonamide from Carbonic Anhydrase II

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb201301183 ◽

2013 ◽

Vol 29 (04) ◽

pp. 843-848

Author(s):

SUN Wei-Qi ◽

◽

ZHANG Ji-Long ◽

ZHENG Qing-Chuan ◽

SUN Zhi-Wei ◽

...

Keyword(s):

Molecular Dynamics ◽

Carbonic Anhydrase ◽

Molecular Dynamics Simulations ◽

Carbonic Anhydrase Ii ◽

Dynamics Simulations

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Molecular Insight into Cu2+-Induced Conformational Transitions of Amyloid β-Protein from Fast Kinetic Analysis and Molecular Dynamics Simulations

ACS Chemical Neuroscience ◽

10.1021/acschemneuro.0c00502 ◽

2021 ◽

Author(s):

Shaoying Xu ◽

Wenjuan Wang ◽

Xiaoyan Dong ◽

Yan Sun

Keyword(s):

Molecular Dynamics ◽

Kinetic Analysis ◽

Molecular Dynamics Simulations ◽

Amyloid Β ◽

Conformational Transitions ◽

Amyloid Β Protein ◽

Β Protein ◽

Fast Kinetic ◽

Dynamics Simulations ◽

Insight Into

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Mechanistic Insights from Molecular Dynamics Simulations of Large-Scale Conformational Transitions in the INDY Transport Cycle

Biophysical Journal ◽

10.1016/j.bpj.2020.11.153 ◽

2021 ◽

Vol 120 (3) ◽

pp. 3a-4a

Author(s):

Noah Trebesch ◽

David B. Sauer ◽

Da-Neng Wang ◽

Emad Tajkhorshid

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Large Scale ◽

Conformational Transitions ◽

Transport Cycle ◽

Dynamics Simulations

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Molecular Dynamics Simulations of Phosphorylation-induced Conformational Transitions in the Mycobacterium tuberculosis Response Regulator PrrA

Biophysical Journal ◽

10.1016/j.bpj.2008.12.1624 ◽

2009 ◽

Vol 96 (3) ◽

pp. 323a

Author(s):

Guo Chen ◽

Benjamin H. McMahon ◽

Chang-Shung Tung

Keyword(s):

Molecular Dynamics ◽

Mycobacterium Tuberculosis ◽

Molecular Dynamics Simulations ◽

Response Regulator ◽

Conformational Transitions ◽

Dynamics Simulations

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Analysis and Elimination of a Bias in Targeted Molecular Dynamics Simulations of Conformational Transitions: Application to Calmodulin

The Journal of Physical Chemistry B ◽

10.1021/jp212634z ◽

2012 ◽

Vol 116 (29) ◽

pp. 8584-8603 ◽

Cited By ~ 39

Author(s):

Victor Ovchinnikov ◽

Martin Karplus

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Conformational Transitions ◽

Targeted Molecular Dynamics ◽

Dynamics Simulations

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