设为首页
收藏本站
网站地图
|
English
|
公务邮箱
About the library
Background
History
Leadership
Organization
Readers' Guide
Opening Hours
Collections
Help Via Email
Publications
Electronic Information Resources
常用资源
电子图书
期刊论文
学位会议
外文资源
特色专题
内部出版物
CNKI学位论文(72)
知网期刊论文(10)
在“
Elsevier电子期刊
”中,
命中:
12
条,耗时:0.0450113 秒
在所有数据库中总计命中:
82
条
1.
The effect of fluorination on the physical properties and the free energies of hydration of 1-alcohols
作者:
William Zygmunt
;
Jeffrey J. Potoff
;
jpotoff@wayne.edu" class="auth_mail" title="E-mail the corresponding author
关键词:
Fluorotelomers
;
Hydration free energy
;
Molecular dynamics
;
OPLS
;
TraPPE
刊名:Fluid Phase Equilibria
出版年:2016
2.
Ethylene glycol revisited: Molecular dynamics simulations and visualization of the liquid and its hydrogen-bond network
作者:
Alex
;
er Kaiser
;
Oksana Ismailova
;
Antti Koskela
;
Stefan E. Huber
;
Marcel Ritter
;
Biagio Cosenza
;
Werner Benger
;
Renat Nazmutdinov
;
Michael Probst
关键词:
Ethylene glycol
;
Molecular dynamics
;
OPLS
-
AA
force
fields
;
Hydrogen-bonds
;
Visualization
刊名:Journal of Molecular Liquids
出版年:January, 2014
3.
Bayesian Energy Landscape Tilting: Towards Concordant Models of Molecular Ensembles
作者:
Kyle A. Beauchamp
&dagger
;
;
Vijay S. Pande
&Dagger
;
;
pande@stanford.edu" class="auth_mail
;
Rhiju Das
§
;
;
rhiju@stanford.edu" class="auth_mail
刊名:Biophysical Journal
出版年:18 March, 2014
4.
Three
Force
Fields
' Views of the 3
10
Helix
作者:
Kalliopi
;
K. Patapati
;
Nicholas
;
M. Glykos
;
;
;
glykos@mbg.duth.gr
刊名:Biophysical Journal
出版年:2011
5.
Partition coefficients of organic molecules in squalane and water/ethanol mixtures by molecular dynamics simulations
作者:
Rasmus Lundsg
aa
rd
a
;
Georgios M. Kontogeorgis
a
;
gk@kt.dtu.dk"" rel=""nofollow
;
Ioannis G. Economou
b
关键词:
Polymer
;
Partition coefficient
;
Molecular Dynamics
;
Free energy calculations
刊名:Fluid Phase Equilibria
出版年:2011
6.
Prediction of thermodynamic, transport and vapor–liquid equilibrium properties of binary mixtures of ethylene glycol and water
作者:
Jianxing Dai
a
;
Ling Wang
a
;
Yingxin Sun
a
;
Lin Wang
a
;
Huai Sun
;
a
;
huaisun@sjtu.edu.cn
关键词:
Thermodynamic properties
;
Transport properties
;
Molecular simulation
;
Mixture
刊名:Fluid Phase Equilibria
出版年:2011
7.
Molecular dynamics and experimental study of conformation change of poly(N-isopropylacrylamide) hydrogels in water
作者:
Jonathan Walter
;
Viktor Ermatchkov
;
Jadran Vrabec
;
Hans Hasse
关键词:
PNIP
AA
m
;
Hydrogel
;
Polymer
;
Swelling
;
Conformation change
;
Molecular dynamics
;
Force
field
;
Temperature
刊名:Fluid Phase Equilibria
出版年:2010
8.
Geometry and excitation energy fluctuations of NMA in aqueous solution with CHARMM, AMBER,
OPLS
, and GROMOS
force
fields
: Implications for protein ultraviolet spectra simulation
作者:
Zhenyu Li
;
Haibo Yu
;
Wei Zhuang
;
Shaul Mukamel
关键词:
Genetic algorithm
;
Steepest descent method
;
Chaotic systems
;
Neural network
刊名:Chemical Physics Letters
出版年:2008
9.
Molecular simulation of absolute hydration Gibbs energies of polar compounds
作者:
N.M. Garrido
;
A.J. Queimada
;
M. Jorge
;
I.G. Economou
;
E.A. Macedo
关键词:
Gibbs hydration energy
;
Molecular modeling
;
Thermodynamic integration
刊名:Fluid Phase Equilibria
出版年:2010
10.
Comparison of the AMBER, CHARMM, COMPASS, GROMOS,
OPLS
, TraPPE and UFF
force
fields
for prediction of vapor–liquid coexistence curves and liquid densities
作者:
Marcus G. Martin
关键词:
Monte Carlo
;
Gibbs ensemble
;
Force
field comparison
刊名:Fluid Phase Equilibria
出版年:2006
1
2
按检索点细分(12)
关键词(1)
文摘(12)
按出版年细分(12)
2027年及以后(1)
2016年(1)
2011年(3)
2010年(2)
2008年(1)
2006年(1)
2005年(1)
2000年及以前(2)
NGLC 2004-2010.National Geological Library of China All Rights Reserved.
Add:29 Xueyuan Rd,Haidian District,Beijing,PRC. Mail Add: 8324 mailbox 100083
For exchange or info please contact us via
email
.