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CNKI期刊论文0611(1)
知网期刊论文(122)
在“
SpringerLink电子期刊
”中,
命中:
73
条,耗时:小于0.01 秒
在所有数据库中总计命中:
512
条
1.
On the fly estimation of host–guest binding free energies using the movable type method: participation in the SAMPL5 blind
challenge
作者:
Nupur Bansal
;
Zheng Zheng
;
David S. Cerutti…
关键词:
SAMPL5
;
Blind
challenge
;
Binding free energy
;
Movable type
;
Octa
;
acid
;
Cucurbituril
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…
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
3.
DockBench
as
docking
selector tool: the lesson learned from D3R Grand
Challenge
2015
作者:
Veronica Salmaso
;
Mattia Sturlese…
关键词:
DockBench
;
D3R Grand
Challenge
2015
;
Blind prediction
;
Molecular
docking
;
Docking
benchmark
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
4.
Absolute binding free energies for octa-acids and guests in SAMPL5
作者:
Florentina Tofoleanu
;
Juyong Lee…
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
5.
Docking
pose selection by interaction pattern graph similarity: application to the D3R grand
challenge
2015
作者:
Inna Slynko
;
Franck Da Silva
;
Guillaume Bret…
关键词:
Docking
;
D3R
;
Drug discovery data resource
;
Grand
challenge
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
6.
Docking
-un
docking
combination applied to the D3R Grand
Challenge
2015
作者:
Sergio Ruiz-Carmona
;
Xavier Barril
关键词:
D3R
;
Drug discovery data resource
;
Grand
Challenge
;
Docking
;
Dynamic
;
Un
docking
;
GC2015
;
Protein flexibility
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
7.
Molecular
docking
performance evaluated on the D3R Grand
Challenge
2015 drug-like ligand datasets
作者:
Edithe Selwa
;
Virginie Y. Martiny…
关键词:
Docking
;
Scoring function
;
Gold
;
Glide
;
Autodock
;
Heat Shock Protein 90
;
HSP90
;
Mitogen
;
Activated Protein Kinase Kinase Kinase Kinase 4
;
MAP4K4
;
D3R Grand
Challenge
2015
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
8.
Binding-affinity predictions of HSP90 in the D3R Grand
Challenge
2015 with
docking
, MM/GBSA, QM/MM, and free-energy simulations
作者:
Majda Misini Ignjatović
;
Octav Caldararu…
关键词:
Ligand
;
binding affinity
;
Induced
;
fit
docking
;
MM/GBSA
;
QM/MM
;
Big
;
QM
;
Free
;
energy perturbation
;
Continuum solvation
;
Bennett acceptance ratio
;
D3R grand
challenge
;
Blind
;
test competition
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
9.
Interaction with specific HSP90 residues as a scoring function: validation in the D3R Grand
Challenge
2015
作者:
Diogo Santos-Martins
关键词:
Molecular
docking
;
HSP90
;
Docking
power
;
Drug Design Data Resource
;
Grand
Challenge
2015
;
Virtual screening
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
10.
D3R grand
challenge
2015: Evaluation of protein–ligand pose and affinity predictions
作者:
Symon Gathiaka
;
Shuai Liu
;
Michael Chiu…
关键词:
D3R
;
Docking
;
Scoring
;
Free energy
;
Ligand
;
Protein
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
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