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1.
Emergence of hydrogen bonds from molecular
dynamics
simulation of substituted
N
-phenylthiourea–catechol oxidase complex
作者:
Kyung-Lae Park
关键词:
Molecular mechanics
;
Catechol oxidase
;
Molecular
dynamics
;
Hydrogen bond
刊名:Archives of Pharmacal Research
出版年:2017
2.
Modulating Mobility: a Paradigm for Protein Engineering?
作者:
Margaret McAuley
;
David J. Timson
关键词:
Enzyme engineering
;
Molecular
dynamics
;
Protein flexibility
;
Active site
;
Biocatalysis
;
Conformational
change
刊名:Applied Biochemistry and Biotechnology
出版年:2017
3.
Thermodynamic and kinetic stability of the Josephin Domain closed arrangement: evidences from replica exchange molecular
dynamics
作者:
Gianvito Grasso
;
Jack A. Tuszynski
;
Umberto Morbiducci
;
Ginevra Licandro…
关键词:
Ataxin
;
Replica exchange molecular
dynamics
;
Neurodegenerative
;
Josephin Domain
;
Protein plasticity
;
Kinetics
;
Thermo
dynamics
刊名:Biology Direct
出版年:2017
4.
Effect of methyl groups on
conformational
properties of small ionized comb-like polyelectrolytes at the atomic level
作者:
Hongxia Zhao
;
Jiaping Liu
;
Qianping Ran
;
Yong Yang…
关键词:
Conformation
;
Flexibility
;
Methyl groups
;
Molecular
dynamics
simulations
;
Polycarboxylate ether
;
Screen effect
刊名:Journal of Molecular Modeling
出版年:2017
5.
In silico approach to explore the disruption in the molecular mechanism of human hyaluronidase 1 by mutant E268K that directs Natowicz syndrome
作者:
D. Meshach Paul
;
R. Rajasekaran
关键词:
Conformational
sampling
;
Lysosomal storage disorder
;
Hyaluronidase
;
Mucopolysaccharidoses
;
Docking
;
Steered molecular
dynamics
刊名:European Biophysics Journal
出版年:2017
6.
Computational identification of novel entry inhibitor scaffolds mimicking primary receptor CD4 of HIV-1 gp120
作者:
Alexander M. Andrianov
;
Ivan A. Kashyn…
关键词:
Cellular receptor CD4
;
HIV
;
1 gp120 protein
;
Molecular docking
;
Molecular
dynamics
;
Peptidomimetics
;
Small molecule CD4
;
antagonists
;
Virtual screening
刊名:Journal of Molecular Modeling
出版年:2017
7.
Action-FRET of a Gaseous Protein
作者:
Steven Daly
;
Geoffrey Knight…
关键词:
FRET
;
Ubiquitin
;
Molecular
dynamics
;
Action FRET
刊名:Journal of The American Society for Mass Spectrometry
出版年:2017
8.
Chemotherapeutic drug selectivity between wild-type and mutant BRaf kinases in colon cancer
作者:
Jianchun Zhang
;
Tao Ji
关键词:
Activation loop
;
BRaf kinase
;
Chemotherapeutic drug
;
Colon cancer
;
Phosphorylation
刊名:Journal of Molecular Modeling
出版年:2017
9.
Conformation-dependent affinity of Cu(II) ions peptide complexes derived from the human Pin1 protein
作者:
Dorota Uber
;
Dariusz Wyrzykowski…
关键词:
Peptide conformation
β ;
Hairpin
;
hPin1 peptides
;
NMR
刊名:Journal of Thermal Analysis and Calorimetry
出版年:2017
10.
A combined treatment of hydration and dynamical effects for the modeling of host–guest binding thermo
dynamics
: 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
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