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内部出版物
在“
SpringerLink电子期刊
”中,
命中:
2
条,耗时:0.0140222 秒
1.
Absolute binding free energies for octa-acids and guests in SAMPL5
作者:
Florentina Tofoleanu
;
Juyong
Lee
8230
关键词:
Binding free energy simulations
;
Thermodynamic integration
;
Hamiltonian replica exchange
;
Bennett acceptance ratio
;
Double decoupling method
;
Molecular dynamics simulations
;
GalaxyDock
;
HG
刊名:Journal of Computer-Aided Molecular Design
出版年:2017
2.
Absolute binding free energy calculations of CBClip host–guest systems in the SAMPL5 blind challenge
作者:
Juyong
Lee
;
Florentina Tofoleanu
8230
关键词:
Absolute binding free energy calculation
;
Hamiltonian replica exchange
;
Thermodynamic integration
;
Bennett’s acceptance ratio
;
Double decoupling scheme
;
Host
;
guest complexes
;
Constant
;
pH simulation
刊名:Journal of Computer-Aided Molecular Design
出版年:2017
1
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