scholarly journals pKa Determination of Histidine Residues in α-Conotoxin MII Peptides by 1H NMR and Constant pH Molecular Dynamics Simulation

2013 ◽  
Vol 117 (9) ◽  
pp. 2653-2661 ◽  
Author(s):  
Owen M. McDougal ◽  
David M. Granum ◽  
Mark Swartz ◽  
Conrad Rohleder ◽  
C. Mark Maupin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
1H Nmr ◽  
Dynamics Simulation ◽  
Histidine Residues ◽  
Constant Ph ◽  
Pka Determination ◽  
Constant Ph Molecular Dynamics

scholarly journals Human IgG1 Fc pH-dependent optimization from a constant pH molecular dynamics simulation analysis

RSC Advances ◽  
2020 ◽  
Vol 10 (22) ◽  
pp. 13066-13075
Author(s):  
Yee Ying Lim ◽  
Theam Soon Lim ◽  
Yee Siew Choong
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
In Silico ◽  
Simulation Analysis ◽  
Dynamics Simulation ◽  
Constant Ph ◽  
Human Igg1 ◽  
Ph Dependent ◽  
Constant Ph Molecular Dynamics

An in silico IgG-Fc variant with better affinity at pH 6.0 but retained the dissociation at pH 7.5 was designed.

Determination of CO2 diffusivity in subsurface systems using molecular dynamics simulation

2020 ◽  
Author(s):  
Oluwaseyi Aliu ◽  
Hamzah Sakidin ◽  
Jalal foroozesh ◽  
Surajudeen Sikiru
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation

Determination of ion quantity by using low-temperature ion density theory and molecular dynamics simulation

2015 ◽  
Vol 24 (11) ◽  
pp. 113703 ◽  
Author(s):  
Li-Jun Du ◽  
Hong-Fang Song ◽  
Hai-Xia Li ◽  
Shao-Long Chen ◽  
Ting Chen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Low Temperature ◽  
Dynamics Simulation ◽  
Ion Density

Determination of the Radius of Triple Junctions of Tilt Boundaries: A Molecular Dynamics Simulation

2019 ◽  
Vol 62 (4) ◽  
pp. 680-686
Author(s):  
G. M. Poletaev ◽  
M. D. Starostenkov ◽  
R. Yu. Rakitin ◽  
V. Ya. Tsellermaer ◽  
M. A. Ilyina
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Triple Junctions ◽  
Tilt Boundaries
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