scholarly journals Binding mechanism of CX-5461 to human telomeric, c-kit1 and c-Myc promoter G-quadruplexes, and a DNA duplex using free ligand molecular dynamics simulations

2020 ◽  
Author(s):  
Chun Wu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Free Ligand ◽  
Binding Mechanism ◽  
Dna Duplex ◽  
Dynamics Simulations

Probing the binding mechanism of polybrominated diphenyl ethers with transthyretin by multi-spectroscopic and molecular dynamics simulations

2017 ◽  
Vol 9 (26) ◽  
pp. 3929-3940 ◽  
Author(s):  
Jie Xu ◽  
Zhongsheng Yi ◽  
Yuchen Wei ◽  
Wu Yang ◽  
Lulu Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polybrominated Diphenyl Ethers ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Binding Mechanism ◽  
Diphenyl Ethers ◽  
Dynamics Simulations ◽  
Physical And Chemical ◽  
And Chemical Properties

The physical and chemical properties of polybrominated diphenyl ethers (PBDEs) are important for modeling their transport.

Molecular Dynamics simulations of azanaphthoquinone annelated pyrrole derivatives as anticancer agent in DNA duplex

2012 ◽  
Vol 113 (4) ◽  
pp. 555-562
Author(s):  
Auradee Punkvang ◽  
Pornpan Pungpo ◽  
Pharit Kamsri ◽  
Dararat Kasamsri ◽  
Apinya Srisupan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Anticancer Agent ◽  
Dna Duplex ◽  
Pyrrole Derivatives ◽  
Dynamics Simulations

scholarly journals Correction to Probing the Binding Mechanism of Mnk Inhibitors by Docking and Molecular Dynamics Simulations

Biochemistry ◽  
2017 ◽  
Vol 56 (44) ◽  
pp. 5964-5965 ◽  
Author(s):  
Srinivasaraghavan Kannan ◽  
Anders Poulsen ◽  
Hai Yan Yang ◽  
Melvyn Ho ◽  
Shi Hua Ang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Binding Mechanism ◽  
Dynamics Simulations
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