Molecular Modeling Studies of a Ferric Hexadentate 3-Hydroxy-2(1H)-pyridinone Complex and an Analogue by Molecular Mechanics, Molecular Dynamics, and Free Energy Perturbation Simulations

1996 ◽  
Vol 100 (6) ◽  
pp. 2345-2352 ◽  
Author(s):  
Gaoyi Xiao ◽  
Dick van der Helm ◽  
Robert C. Hider ◽  
Bejeya L. Rai
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Modeling ◽  
Molecular Mechanics ◽  
Free Energy Perturbation ◽  
Modeling Studies ◽  
Molecular Modeling Studies ◽  
Energy Perturbation

Deciphering the GPER/GPR30-agonist and antagonists interactions using molecular modeling studies, molecular dynamics, and docking simulations

2015 ◽  
Vol 33 (10) ◽  
pp. 2161-2172 ◽  
Author(s):  
D. Méndez-Luna ◽  
M. Martínez-Archundia ◽  
Rachid C. Maroun ◽  
G. Ceballos-Reyes ◽  
M.J. Fragoso-Vázquez ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Docking Simulations ◽  
Modeling Studies ◽  
Molecular Modeling Studies

Potent cyclometallated Pd(ii) antitumor complexes bearing α-amino acids: synthesis, structural characterization, DNA/BSA binding, cytotoxicity and molecular dynamics simulation

2020 ◽  
Vol 49 (42) ◽  
pp. 14891-14907
Author(s):  
Sedigheh Abedanzadeh ◽  
Kazem Karami ◽  
Mostafa Rahimi ◽  
Masoud Edalati ◽  
Mozhgan Abedanzadeh ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Amino Acids ◽  
Molecular Modeling ◽  
Molecular Dynamics Simulation ◽  
Structural Characterization ◽  
Dynamics Simulation ◽  
Bsa Binding ◽  
Modeling Studies ◽  
Molecular Modeling Studies ◽  
Antitumor Complexes

Synthesis, characterization, spectroscopic, biological, and molecular modeling studies on the DNA/BSA binding interactions of new cyclometallated Pd(ii) complexes bearing α-amino acids were investigated.

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