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Wiley电子期刊(9)
SpringerLink电子期刊(159)
NATURE电子期刊(5)
ACS电子期刊(453)
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在“
SpringerLink电子期刊
”中,
命中:
159
条,耗时:小于0.01 秒
在所有数据库中总计命中:
1,019
条
1.
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
2.
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
3.
Analysis of the Structural Stability Among Cyclotide Members Through Cystine Knot Fold that Underpins Its Potential Use as a Drug Scaffold
作者:
B. Senthilkumar
;
R. Rajasekaran
关键词:
Oldenlandia affinis
;
Cyclotides
;
Kalata B1
;
Stability
;
Disulfide bonds
刊名:International Journal of Peptide Research and Therapeutics
出版年:2017
4.
Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study
作者:
Jerome Cuny
;
Kseniia Korchagina
;
Chemseddine Menakbi…
关键词:
Metadynamics
;
Auxiliary density functional theory
;
Tight
;
binding density functional theory
;
Free energy surface
;
Alanine dipeptide
刊名:Journal of Molecular Modeling
出版年:2017
5.
Enhanced
sampling
simulations to construct free-energy landscape of protein–partner substrate interaction
作者:
Jinzen Ikebe
;
Koji Umezawa
;
Junichi Higo
关键词:
Molecular dynamics simulation
;
Enhanced
sampling
;
Multicanonical
;
Conformational
ensemble
;
Protein interaction
刊名:Biophysical Reviews
出版年:2016
6.
SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute
conformational
sampling
作者:
Tyler Luchko
;
Nikolay Blinov…
关键词:
3D
;
RISM
;
Partition coefficient
;
Partial molar volume
;
Molecular dynamics
;
Multiple time step
;
Solvent force extrapolation
;
Water
;
Cyclohexane
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
7.
Conformational
analysis of short polar side-chain amino-acids through umbrella
sampling
and DFT calculations
作者:
Javier Ramos
;
Victor L. Cruz
关键词:
OPLS
;
AA
;
NMR j
;
coupling
;
DFT
;
Amino acids
刊名:Journal of Molecular Modeling
出版年:2016
8.
Probing the ATP-induced
conformational
flexibility of the PcrA helicase protein using molecular dynamics simulation
作者:
Anil R. Mhashal
;
Chandan Kumar Choudhury
;
Sudip Roy
关键词:
ATP
;
DNA helicase
;
PcrA
;
Translocation
;
Unwinding
;
Umbrella
sampling
;
Residue reorientation
刊名:Journal of Molecular Modeling
出版年:2016
9.
Analytical methods for structural ensembles and dynamics of intrinsically disordered proteins
作者:
Marieke Schor
;
Antonia S. J. S. Mey
;
Cait E. MacPhee
关键词:
Intrinsically disordered proteins
;
Conformational
ensembles
;
Enhanced
sampling
simulations
;
Markov state modeling
刊名:Biophysical Reviews
出版年:2016
10.
BCL::Conf: small molecule
conformational
sampling
using a knowledge based rotamer library
作者:
Sandeepkumar Kothiwale
;
Jeffrey L. Mendenhall
;
Jens Meiler
关键词:
Conformation
sampling
;
Knowledge
;
based
;
Fragment
;
based
;
Rotamer
;
library
刊名:Journal of Cheminformatics
出版年:2015
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