Calculation of melting temperature and transition curve for Dickerson DNA dodecamer on the basis of configurational entropy, hydrogen bonding energy, and heat capacity: A molecular dynamics simulation study

2011 ◽  
Vol 8 (3) ◽  
pp. 708-716 ◽  
Author(s):  
C. Izanloo ◽  
G. A. Parsafar ◽  
H. Abroshan ◽  
H. Akbarzade
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Melting Temperature ◽  
Simulation Study ◽  
Configurational Entropy ◽  
Dynamics Simulation ◽  
Transition Curve ◽  
Dna Dodecamer

Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study

2014 ◽  
Vol 16 (33) ◽  
pp. 17458-17465 ◽  
Author(s):  
Rajdeep Singh Payal ◽  
Sundaram Balasubramanian
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Simulation Study ◽  
Molecular Hydrogen ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Dissolution of cellulose in ionic liquids involves breaking of its inter- and intra-molecular hydrogen bonding network, as seen through ab initio molecular dynamics simulations.

scholarly journals Conformational dynamics of superoxide dismutase (SOD1) in osmolytes: a molecular dynamics simulation study

RSC Advances ◽  
2020 ◽  
Vol 10 (46) ◽  
pp. 27598-27614 ◽  
Author(s):  
Ishrat Jahan ◽  
Shahid M. Nayeem
Keyword(s):  
Molecular Dynamics ◽  
Superoxide Dismutase ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Conformational Dynamics ◽  
Configurational Entropy ◽  
Dynamics Simulation

Change in conformations of apo and holo SOD1 in water and in osmolytes in terms of configurational entropy (S).

Hydrogen Bonding and Dynamic Crossover in Polyamide-66: A Molecular Dynamics Simulation Study

2008 ◽  
Vol 41 (19) ◽  
pp. 7211-7218 ◽  
Author(s):  
Hossein Ali Karimi-Varzaneh ◽  
Paola Carbone ◽  
Florian Müller-Plathe
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Polyamide 66 ◽  
Dynamic Crossover

scholarly journals Hydrogen bonding in a mixture of protic ionic liquids: a molecular dynamics simulation study

2015 ◽  
Vol 17 (13) ◽  
pp. 8431-8440 ◽  
Author(s):  
Dietmar Paschek ◽  
Benjamin Golub ◽  
Ralf Ludwig
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Protic Ionic Liquids

We report results of molecular dynamics (MD) simulations characterising the hydrogen bonding in mixtures of two different protic ionic liquids sharing the same cation: triethylammonium-methylsulfonate (TEAMS) and triethylammonium-triflate (TEATF).

Sign in / Sign up

Export Citation Format

Share Document