Understanding the role of hydrogen bonds in destruction of DNA by screening interactions of Flutamide anticancer drug with nucleotides bases: DFT perspective, MD simulation and free energy calculation

Adsorption ◽  
2019 ◽  
Vol 26 (3) ◽  
pp. 491-508
Author(s):  
Maedeh Kamel ◽  
Heidar Raissi ◽  
Hassan Hashemzadeh ◽  
Kamal Mohammadifard
Keyword(s):  
Free Energy ◽  
Hydrogen Bonds ◽  
Anticancer Drug ◽  
Md Simulation ◽  
Free Energy Calculation ◽  
Energy Calculation

MD simulation of LNA-modified human telomeric G-quadruplexes: a free energy calculation

2014 ◽  
Vol 24 (2) ◽  
pp. 753-763 ◽  
Author(s):  
Amit Kumar Chaubey ◽  
Kshatresh Dutta Dubey ◽  
Rajendra Prasad Ojha
Keyword(s):  
Free Energy ◽  
Md Simulation ◽  
Free Energy Calculation ◽  
Energy Calculation

Free Energy Calculation Methods of Biomolecules

2011 ◽  
Vol 27 (5) ◽  
pp. 395-402 ◽  
Author(s):  
Changjun CHEN ◽  
Yanzhao HUANG ◽  
Yi XIAO
Keyword(s):  
Free Energy ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Calculation Methods

scholarly journals Predicting gas selectivity in organic ionic plastic crystals by free energy calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (32) ◽  
pp. 19623-19629
Author(s):  
Vinay S. Kandagal ◽  
Jennifer M. Pringle ◽  
Maria Forsyth ◽  
Fangfang Chen
Keyword(s):  
Free Energy ◽  
Gas Separation ◽  
Free Energy Calculations ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Plastic Crystal ◽  
Plastic Crystals ◽  
New Type ◽  
Gas Molecules ◽  
Gas Selectivity

The free energy calculation shows the different free energy changes of the adsorption and absorption of gas molecules into an organic ionic plastic crystal, successfully predicting the gas selectivity of this new type of gas separation material.

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