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在“
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命中:
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在所有数据库中总计命中:
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条
1.
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
2.
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
3.
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
4.
The crystal structure of the AgamOBP1•Icaridin complex reveals alternative
binding
modes and stereo-selective repellent recognition
作者:
Christina E. Drakou
;
Katerina E. Tsitsanou…
关键词:
Anopheles gambiae
;
Odorant
binding
protein
;
Repellents
;
Icaridin
;
DEET
;
Stereoselectivity
刊名:Cellular and Molecular Life Sciences
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.
Neurochemical
binding
profiles of novel indole and benzofuran MDMA analogues
作者:
Jakob A. Shimshoni
;
Ilan Winkler…
关键词:34 ;
Methylenedioxy
N ;
methylamphetamine (MDMA)
;
MDMA analogues
;
Neurochemical profile
;
Monoamine receptors
;
Monoamine transporters
刊名:Naunyn-Schmiedeberg's Archives of Pharmacology
出版年:2017
7.
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
8.
Identification of (1
H
-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone (DP-UR-144) in a herbal drug product that was commercially available in the Tokyo metropolitan area
作者:
Yoko Ichikawa
;
Jun’ichi Nakajima
;
Misako Takahashi
;
Nozomi Uemura…
关键词:
(1H
;
Indol
3 ;
yl)(2
233 ;
tetramethylcyclopropyl)methanone (DP
;
UR
;
144)
;
FUB
;
144
;
Synthetic cannabinoid
;
[35S]GTPγS
binding
assays
;
Small amounts of drugs having psychotropic activities
刊名:Forensic Toxicology
出版年:2017
9.
Application of isothermal titration calorimetry in evaluation of protein–nanoparticle interactions
作者:
Enisa Omanovic-Miklicanin
;
Iain Manfield…
关键词:
Isothermal titration calorimetry
;
Nanoparticles
;
Proteins
;
Interactions
;
Gold nanoparticles
;
Protein–nanoparticle interaction
刊名:Journal of Thermal Analysis and Calorimetry
出版年:2017
10.
Role of HLA-DP in the Presentation of Epitopes from the Truncated Bacterial PE38 Immunotoxin
作者:
Ronit Mazor
;
Selamawit Addissie
;
Youjin Jang
;
Chin-Hsien Tai…
关键词:
KEY WORDSDP
;
epitope prediction
;
HLA class II
;
in silico
;
MHC class II
T ;
cell epitopes
刊名:The AAPS Journal
出版年:2017
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