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Wiley电子期刊(2)
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ACS电子期刊(32)
SpringerLink电子期刊(37)
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在“
SpringerLink电子期刊
”中,
命中:
37
条,耗时:0.030981 秒
在所有数据库中总计命中:
79
条
1.
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
2.
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
3.
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
4.
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
5.
Adamantylated trisimidazolium-based tritopic guests and their binding properties towards cucurbit[7]uril and β-cyclodextrin
作者:
Shantanu Ganesh Kulkarni
;
Zdeňka Prucková…
关键词:
Adamantane
;
Multitopic guests
;
Imidazolium salts
;
Binding properties
;
Host–guest
systems
刊名:Journal of Inclusion Phenomena and Macrocyclic Chemistry
出版年:2016
6.
Numerical simulation of charge carriers distribution and the relevant electric fields in host–guest
systems
of small molecules
作者:
Mohsen Bahrami…
刊名:Journal of Materials Science: Materials in Electronics
出版年:2016
7.
Interactions of α, ω-alkyldiammonium with inverted cucurbit[6]uril
作者:
Sheng-Chao Qiu
;
Qing Li
;
Jing Zhang…
关键词:
Inverted cucurbit[6]uril
αω ;
alkyldiammonium
;
Host–guest interaction
;
Titration 1H NMR experiments
X ;
ray diffraction analysis
刊名:Journal of Inclusion Phenomena and Macrocyclic Chemistry
出版年:2016
8.
Study of host–guest interaction between ß-cyclodextrin and alkyltrimethylammonium bromides in water
作者:
Anja Petek
;
Majda Krajnc
;
Aljana Petek
关键词:
Inclusion complex
;
Cyclodextrin
;
Alkyltrimethylammonium bromides
;
Micelles
;
Conductivity
刊名:Journal of Inclusion Phenomena and Macrocyclic Chemistry
出版年:2016
9.
Encapsulation of small gas molecules and rare gas atoms inside the octa acid cavitand
作者:
Debdutta Chakraborty
;
Sudip Pan
;
Pratim K. Chattaraj
关键词:
Host–guest chemistry
;
Non
;
covalent binding
;
Energy decomposition analysis
;
Dynamical stability
刊名:Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
出版年:2016
10.
Photoluminescence properties of S2 molecule trapped in Melanophlogite
作者:
Fabrizio Messina
;
Michela Todaro
;
Gianpiero Buscarino…
关键词:
Melanophlogite
;
Clathrate
;
Photoluminescence
;
S2 molecule
;
β Irradiation
刊名:Physics and Chemistry of Minerals
出版年:2016
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