Role of invariant water molecules in retaining the active site geometry of β-lactamase: a molecular dynamics simulation study

2011 ◽  
Vol 37 (15) ◽  
pp. 1234-1238 ◽  
Author(s):  
K. V. Dileep ◽  
I. Tintu ◽  
N. V. Vinod ◽  
P. P. Saliha ◽  
C. Sadasivan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Active Site ◽  
Dynamics Simulation ◽  
Water Molecules

Solution behaviour of poly(N-isopropylacrylamide) stereoisomers in water: a molecular dynamics simulation study

2017 ◽  
Vol 19 (19) ◽  
pp. 11892-11903 ◽  
Author(s):  
G. Paradossi ◽  
E. Chiessi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Atomistic Simulations ◽  
Solution Behaviour

Atomistic simulations disclose the key role of the cooperative hydration in the tacticity-dependent hydrophobicity of poly(N-isopropylacrylamide).

Carbon dioxide induced bubble formation in a CH4–CO2–H2O ternary system: a molecular dynamics simulation study

2016 ◽  
Vol 18 (5) ◽  
pp. 3746-3754 ◽  
Author(s):  
K. S. Sujith ◽  
C. N. Ramachandran
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ternary System ◽  
Simulation Study ◽  
Bubble Formation ◽  
Dynamics Simulation ◽  
System A ◽  
Dynamics Simulations

The role of carbon dioxide in the formation of gas bubbles in a CH4–CO2–H2O ternary system is studied using molecular dynamics simulations.

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