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在“
SpringerLink电子期刊
”中,
命中:
57
条,耗时:小于0.01 秒
在所有数据库中总计命中:
487
条
1.
Self-healing
umbrella
sampling
: convergence and efficiency
作者:
Gersende Fort
;
Benjamin Jourdain
;
Tony Lelièvre
;
Gabriel Stoltz
关键词:
Wang–Landau algorithm
;
Stochastic approximation algorithm
;
Free energy biasing techniques
刊名:Statistics and Computing
出版年:2017
2.
Molecular dynamics simulation of the sliding of distamycin anticancer drug along DNA: interactions and sequence selectivity
作者:
Seifollah Jalili
;
Mina Maddah
关键词:
Molecular dynamics simulation
;
Umbrella
sampling
;
Distamycin
;
Minor groove binders
;
Sequence selectivity
刊名:Journal of the Iranian Chemical Society
出版年:2017
3.
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
4.
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
5.
Kissing loop interaction in adenine riboswitch: insights from
umbrella
sampling
simulations
作者:
Francesco Di Palma
;
Sandro Bottaro
;
Giovanni Bussi
关键词:
adenine riboswitch
;
molecular dynamics
;
umbrella
sampling
;
loop
;
loop interaction
;
kissing complex
刊名:BMC Bioinformatics
出版年:2015
6.
Thermodynamic free energy methods to investigate shape transitions in bilayer membranes
作者:
N. Ramakrishnan
;
Richard W. Tourdot…
刊名:International Journal of Advances in Engineering Sciences and Applied Mathematics
出版年:2016
7.
Atomistic molecular dynamics simulations on the interaction of TEMPO-oxidized cellulose nanofibrils in water
作者:
Antti Paajanen
;
Yogesh Sonavane
;
Dominika Ignasiak
;
Jukka A. Ketoja…
关键词:
Cellulose nanofibril
;
Functionalization
;
TEMPO
;
oxidation
;
Molecular dynamics
;
Electrostatic interaction
刊名:Cellulose
出版年:2016
8.
In silico study of amphiphilic nanotubes based on cyclic peptides in polar and non-polar solvent
作者:
Vinodhkumar Vijayakumar
;
Ramadoss Vijayaraj…
关键词:
Peptide conformation
;
In silico modelling
;
Simulation techniques
;
Free energy calculations
;
Steered molecular dynamics simulations
;
Cyclic peptide nanotubes
刊名:Journal of Molecular Modeling
出版年:2016
9.
REMD and
umbrella
sampling
simulations to probe the energy barrier of the folding pathways of engrailed homeodomain
作者:
Vinod Jani (1)
Uddhavesh B. Sonavane (1)
Rajendra Joshi (1)
关键词:
Amber United atom model
;
Population landscape
;
Replica exchange molecular dynamics simulations
;
Umbrella
sampling
刊名:Journal of Molecular Modeling
出版年:2014
10.
Gaining insight into cell wall cellulose macrofibril organisation by simulating microfibril adsorption
作者:
Daniel P. Oehme
;
Monika S. Doblin
;
John Wagner
;
Antony Bacic…
关键词:
Molecular dynamics
;
Cellulose
;
Microfibril
;
Macrofibril
;
Umbrella
sampling
;
Adsorption
刊名:Cellulose
出版年:2015
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