Distribution and favorable binding sites of pyrroloquinoline and its analogues in a lipid bilayer studied by molecular dynamics simulations

Lipid Bilayer ◽

Binding Sites ◽

Analysis of the Binding Sites on BAX and the Mechanism of BAX Activators through Extensive Molecular Dynamics Simulations

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.0c01420 ◽

2021 ◽

Author(s):

Guoqin Feng ◽

Xiangying Zhang ◽

Yan Li ◽

Renxiao Wang

Keyword(s):

Molecular Dynamics ◽

Binding Sites ◽

Large-Scale Membrane Permeability Prediction of Cyclic Peptides Crossing a Lipid Bilayer Based on Enhanced Sampling Molecular Dynamics Simulations

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.1c00380 ◽

2021 ◽

Author(s):

Masatake Sugita ◽

Satoshi Sugiyama ◽

Takuya Fujie ◽

Yasushi Yoshikawa ◽

Keisuke Yanagisawa ◽

...

Keyword(s):

Molecular Dynamics ◽

Membrane Permeability ◽

Lipid Bilayer ◽

Cyclic Peptides ◽

Large Scale ◽

Enhanced Sampling ◽

Permeability Prediction ◽

An Alamethicin Channel in a Lipid Bilayer: Molecular Dynamics Simulations

Biophysical Journal ◽

10.1016/s0006-3495(99)77337-6 ◽

1999 ◽

Vol 76 (4) ◽

pp. 1757-1769 ◽

Cited By ~ 136

Author(s):

D. Peter Tieleman ◽

Herman J.C. Berendsen ◽

Mark S.P. Sansom

Keyword(s):

Molecular Dynamics ◽

Lipid Bilayer ◽

1P242 1I1435 Analysis of the effect of water molecules on lipid bilayer dynamics in aqueous salt solutions using molecular dynamics simulations(Biol & Artifi memb.:Dynamics,Oral Presentations,The 48th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.50.s62_2 ◽

2010 ◽

Vol 50 (supplement2) ◽

pp. S62

Author(s):

Rina Kagawa ◽

Yoshinori Hirano ◽

Kenji Yasuoka ◽

Masato Yasui

Keyword(s):

Molecular Dynamics ◽

Annual Meeting ◽

Lipid Bilayer ◽

Water Molecules ◽

Salt Solutions ◽

Aqueous Salt Solutions ◽

Biophysical Society ◽

Dynamics Simulations ◽

Oral Presentations

Coarse-Grained Molecular Dynamics Simulations of Cobra Cytotoxin A3 Interactions with a Lipid Bilayer: Penetration of Loops into Membranes

The Journal of Physical Chemistry B ◽

10.1021/jp107599v ◽

2011 ◽

Vol 115 (5) ◽

pp. 796-802 ◽

Cited By ~ 11

Author(s):

Zhi-Yuan Su ◽

Yeng-Tseng Wang

Keyword(s):

Molecular Dynamics ◽

Lipid Bilayer ◽

Coarse Grained ◽

Dynamics Simulations ◽

Coarse Grained Molecular Dynamics

Molecular Dynamics Simulations Suggest Multiple Binding Sites for Phospholamban on SERCA

Biophysical Journal ◽

10.1016/j.bpj.2016.11.3070 ◽

2017 ◽

Vol 112 (3) ◽

pp. 570a

Author(s):

Nikolai Smolin ◽

Vidhya Sivakumaran ◽

Seth L. Robia

Keyword(s):

Molecular Dynamics ◽

Binding Sites ◽

Multiple Binding Sites ◽

Multiple Binding ◽

Establishing a Lipid Bilayer for Molecular Dynamics Simulations

10.1007/978-1-0716-1843-1_10 ◽

2021 ◽

pp. 123-130

Author(s):

Robby Manrique

Keyword(s):

Molecular Dynamics ◽

Lipid Bilayer ◽

Molecular Dynamics Simulations of Kir2.2 and Cholesterol Reveal State- and Concentration-Dependent Binding Sites

Biophysical Journal ◽

10.1016/j.bpj.2018.11.266 ◽

2019 ◽

Vol 116 (3) ◽

pp. 41a

Author(s):

Nicolas Barbera ◽

Manuela A. Ayee ◽

Belinda S. Akpa ◽

Irena Levitan

Keyword(s):

Molecular Dynamics ◽

Binding Sites ◽

Investigating Cryptic Binding Sites by Molecular Dynamics Simulations

Accounts of Chemical Research ◽

10.1021/acs.accounts.9b00613 ◽

2020 ◽

Vol 53 (3) ◽

pp. 654-661 ◽

Cited By ~ 7

Author(s):

Antonija Kuzmanic ◽

Gregory R. Bowman ◽

Jordi Juarez-Jimenez ◽

Julien Michel ◽

Francesco L. Gervasio

Keyword(s):

Molecular Dynamics ◽

Binding Sites ◽

Cryptic Binding Sites ◽

Molecular Dynamics Simulations of Cholesterol Effects on the Interaction of hIAPP with Lipid Bilayer

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c05742 ◽

2020 ◽

Vol 124 (36) ◽

pp. 7830-7841

Author(s):

Yonglan Liu ◽

Dong Zhang ◽

Yanxian Zhang ◽

Yijing Tang ◽

Lijian Xu ◽

...

Keyword(s):

Molecular Dynamics ◽

Lipid Bilayer ◽