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SpringerLink电子期刊(33)
Elsevier电子期刊(11)
在“
SpringerLink电子期刊
”中,
命中:
33
条,耗时:0.0319848 秒
在所有数据库中总计命中:
44
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.
Resolving the problem of trapped water in binding cavities: prediction of host–guest binding free energies in the
SAMPL5
challenge by funnel metadynamics
作者:
Soumendranath Bhakat
;
Pär Söderhjelm
关键词:
SAMPL5
;
Host–guest complex
;
Metadynamics
;
Binding free energy
;
MD simulation
刊名:Journal of Computer-Aided Molecular Design
出版年:2017
3.
Lessons learned from comparing molecular dynamics engines on the
SAMPL5
dataset
作者:
Michael R. Shirts
;
Christoph Klein…
关键词:
Molecular dynamics
;
Simulation validation
;
Molecular simulation
;
SAMPL5
刊名:Journal of Computer-Aided Molecular Design
出版年:2017
4.
Binding free energies in the
SAMPL5
octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)
作者:
Octav Caldararu
;
Martin A. Olsson…
关键词:
Ligand
;
binding affinities
;
Host–guest systems
;
Density
;
functional theory
;
Dispersion corrections
;
COSMO
;
RS
;
DLPNO–CCSD(T)
;
SAMPL5
刊名:Journal of Computer-Aided Molecular Design
出版年:2017
5.
A combined treatment of hydration and dynamical effects for the modeling of host–guest binding thermodynamics: the
SAMPL5
blinded challenge
作者:
Rajat Kumar Pal
;
Kamran Haider
;
Divya Kaur…
关键词:
SAMPL5
;
Hydration Site Analysis (HSA)
;
Debye–Hückel
;
Salt effects
;
AGBNP2
;
BEDAM
刊名:Journal of Computer-Aided Molecular Design
出版年:2017
6.
Blinded predictions of host-guest standard free energies of binding in the
SAMPL5
challenge
作者:
Stefano Bosisio
;
Antonia S. J. S. Mey…
关键词:
SAMPL5
;
Binding free energies
;
Host
;
guest systems
刊名:Journal of Computer-Aided Molecular Design
出版年:2017
7.
The
SAMPL5
host–guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method
作者:
Jian Yin
;
Niel M. Henriksen…
关键词:
SAMPL5
;
Binding free energy
;
Binding enthalpy
;
Host–guest
;
Force field
;
Water model
刊名:Journal of Computer-Aided Molecular Design
出版年:2017
8.
Overview of the
SAMPL5
host–guest challenge: Are we doing better?
作者:
Jian Yin
;
Niel M. Henriksen…
关键词:
Host–guest
;
Molecular recognition
;
Computer
;
aided drug design
;
Blind challenge
;
Binding affinity
刊名:Journal of Computer-Aided Molecular Design
出版年:2017
9.
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
10.
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
1
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