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4,576
条
1.
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
mode
l
刊名:Journal of Computer-Aided Molecular Design
出版年:2017
2.
A combined treatment of hydration and dynamical effects for the
mode
ling 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
3.
Blinded
prediction
s 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
4.
Potential acetylcholinesterase inhibitors: molecular docking, molecular dynamics, and in silico
prediction
作者:
Alessandra S. Kiametis
;
Mônica A. Silva…
关键词:
AChE inhibitors design
;
Molecular docking
;
Molecular dynamics
;
In silico
prediction
刊名:Journal of Molecular
Mode
ling
出版年:2017
5.
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
6.
DynaDom: structure-based
prediction
of T cell receptor inter-domain and T cell receptor-peptide-MHC (class I) association angles
作者:
Thomas Hoffmann
;
Antoine Marion
;
Iris Antes
关键词:T ;
cell recognition
;
TCR structural
mode
ling
;
Epitope
prediction
;
Glutamine side chain
prediction
;
Protein domain association angles
;
Immunoinformatics
;
Adoptive T
;
cell therapy
;
Vaccine design
刊名:BMC Structural Biology
出版年:2018
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.
Generation of new leads as HIV-1 integrase inhibitors: 3D QSAR, docking and molecular dynamics simulation
作者:
Vivek K. Vyas
;
Shreya Shah
;
Manjunath Ghate
关键词:
HIV
;
1 IN inhibitors
;
Hydroxamic acid derivatives
;
3D QSAR
;
Docking
;
Molecular dynamics simulation
刊名:Medicinal Chemistry Research
出版年:2017
9.
Pharmacoinformatics and molecular docking studies reveal potential novel Proline Dehydrogenase (PRODH) compounds for Schizophrenia inhibition
作者:
Sheikh Arslan Sehgal
关键词:
Schizophrenia
;
Pharmacophore identification
;
Structure
prediction
and molecular Docking
;
PRODH
;
Virtual screening
;
Computer
;
aided drug designing
刊名:Medicinal Chemistry Research
出版年:2017
10.
Perspective on the Origin of Hadron Masses
作者:
Craig D. Roberts
刊名:Few-Body Systems
出版年:2017
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