Explicit-solvent molecular dynamics simulation at constant pH: Methodology and application to small amines

2001 ◽  
Vol 114 (22) ◽  
pp. 9706-9719 ◽  
Author(s):  
Ulf Börjesson ◽  
Philippe H. Hünenberger
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Constant Ph ◽  
Explicit Solvent

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.

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