Hydrogen bond formation of formamide and N-methylformamide in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD)

2011 ◽  
Vol 13 (26) ◽  
pp. 12173 ◽  
Author(s):  
Alexander K. H. Weiss ◽  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Anirban Bhattacharjee ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bond ◽  
Bond Formation ◽  
Quantum Mechanical ◽  
Hydrogen Bond Formation ◽  
Charge Field ◽  
Mechanical Charge

Guanidinium in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD)

2012 ◽  
Vol 14 (19) ◽  
pp. 7012 ◽  
Author(s):  
Alexander K. H. Weiss ◽  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Quantum Mechanical ◽  
Charge Field ◽  
Mechanical Charge

Structure and Dynamics of the U4+Ion in Aqueous Solution: An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Study

2009 ◽  
Vol 48 (9) ◽  
pp. 3993-4002 ◽  
Author(s):  
Robert J. Frick ◽  
Andreas B. Pribil ◽  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Anirban Bhattacharjee ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ab Initio ◽  
Quantum Mechanical ◽  
Structure And Dynamics ◽  
Charge Field ◽  
Mechanical Charge

Molecular dynamics simulation of N-octyl-N-quaternized chitosan derivatives as a drug carrier

2018 ◽  
Vol 17 (04) ◽  
pp. 1850025
Author(s):  
Muna T. Tayyem ◽  
Mohammad B. Zughul ◽  
Mansour H. Almatarneh
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bond ◽  
Drug Carrier ◽  
Bond Formation ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Hydrogen Bond Formation ◽  
Chitosan Derivatives ◽  
Quaternized Chitosan

The dynamic amphiphilic behavior of N-octyl-N-quaternized chitosan derivatives in aqueous solution is investigated using molecular dynamics (MD) simulations. It is found that quaternization decreases the intra-chain hydrogen bond formation which leads to reduced rigidity of the chitosan backbone. The effect of octyl substitution is much less pronounced. Analysis of hydrogen bonding reveals the presence of a hydrogen bond within the quaternized glucosamine unit, which causes the distortion of the usual chair conformation. Also, H-bond formation with the solvent water molecules was found to stabilize the intra-chain HO3-O5 hydrogen bond. Additionally, an aqueous solution containing the 10%-N-octyl-50%-N-quaternized chitosan derivative (1O5QCS) and the anti-cancer drug 10-hydroxycamptothecin (10-HCPT) was also investigated using MD simulations. It was found that van der Waals and electrostatic forces have virtually equal contributions to the nonbonded interactions responsible for complexation. Furthermore, H-bond formation between drug and drug carrier contributes to lactone ring stability and subsequent bioavailability.

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