scholarly journals Determination of the Free Energies of Mixing of Organic Solutions through a Combined Molecular Dynamics and Bayesian Statistics Approach

2020 ◽  
Vol 60 (3) ◽  
pp. 1424-1431 ◽  
Author(s):  
Shi Li ◽  
Balaji Sesha Sarath Pokuri ◽  
Sean M. Ryno ◽  
Asare Nkansah ◽  
Camron De’Vine ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Bayesian Statistics ◽  
Free Energies ◽  
Organic Solutions

Determination of solvation free energies by adaptive expanded ensemble molecular dynamics

2004 ◽  
Vol 120 (8) ◽  
pp. 3770-3776 ◽  
Author(s):  
K. Magnus Åberg ◽  
Alexander P. Lyubartsev ◽  
Sven P. Jacobsson ◽  
Aatto Laaksonen
Keyword(s):  
Molecular Dynamics ◽  
Free Energies ◽  
Solvation Free Energies ◽  
Expanded Ensemble

scholarly journals Doxorubicin Encapsulation in Carbon Nanotubes Having Haeckelite or Stone–Wales Defects as Drug Carriers: A Molecular Dynamics Approach

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1586
Author(s):  
Leonor Contreras ◽  
Ignacio Villarroel ◽  
Camila Torres ◽  
Roberto Rozas
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Drug Delivery Systems ◽  
Nitrogen Doping ◽  
Drug Carriers ◽  
Acidic Ph ◽  
Free Energies ◽  
Interaction Forces ◽  
Chiral Nanotubes ◽  
Binding Free Energies

Doxorubicin (DOX), a recognized anticancer drug, forms stable associations with carbon nanotubes (CNTs). CNTs when properly functionalized have the ability to anchor directly in cancerous tumors where the release of the drug occurs thanks to the tumor slightly acidic pH. Herein, we study the armchair and zigzag CNTs with Stone–Wales (SW) defects to rank their ability to encapsulate DOX by determining the DOX-CNT binding free energies using the MM/PBSA and MM/GBSA methods implemented in AMBER16. We investigate also the chiral CNTs with haeckelite defects. Each haeckelite defect consists of a pair of square and octagonal rings. The armchair and zigzag CNT with SW defects and chiral nanotubes with haeckelite defects predict DOX-CNT interactions that depend on the length of the nanotube, the number of present defects and nitrogen doping. Chiral nanotubes having two haeckelite defects reveal a clear dependence on the nitrogen content with DOX-CNT interaction forces decreasing in the order 0N > 4N > 8N. These results contribute to a further understanding of drug-nanotube interactions and to the design of new drug delivery systems based on CNTs.

scholarly journals Computational Determination of Binding Structures and Free Energies of Phosphodiesterase-2 with Benzo[1,4]diazepin-2-one Derivatives

2010 ◽  
Vol 114 (48) ◽  
pp. 16020-16028 ◽  
Author(s):  
Bo Yang ◽  
Adel Hamza ◽  
Guangju Chen ◽  
Yan Wang ◽  
Chang-Guo Zhan
Keyword(s):  
Free Energies
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