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
Wiley电子期刊(2)
ProQuest学位论文(3)
Elsevier电子期刊(154)
SpringerLink电子期刊(57)
NATURE电子期刊(2)
ACS电子期刊(269)
在“
Elsevier电子期刊
”中,
命中:
154
条,耗时:小于0.01 秒
在所有数据库中总计命中:
487
条
1.
The properties of asphaltene at the oil-water interface: A molecular dynamics simulation
作者:
Guochun Lv
a
;
Fengfeng Gao
b
;
Guokui Liu
a
;
Shiling Yuan
a
;
shilingyuan@sdu.edu.cn
关键词:
Molecular dynamics simulation
;
Asphaltene
;
Hydrogen bond networks
;
Umbrella
sampling
;
Aggregation
刊名:Colloids and Surfaces A: Physicochemical and Engineering Aspects
出版年:2017
2.
Implementation of replica-exchange
umbrella
sampling
in the DFTB semiempirical quantum chemistry package
作者:
Shingo Ito
a
;
Stephan Irle
b
;
c
;
d
;
Yuko Okamoto
a
;
d
;
e
;
f
;
g
;
okamoto@phys.nagoya-u.ac.jp" class="auth_mail" title="E-mail the corresponding author
关键词:
Replica-exchange molecular dynamics
;
Multidimensional replica-exchange method
;
Umbrella
sampling
;
Replica-exchange
umbrella
sampling
;
Density functional tight binding
;
DFTB++
;
Malonaldehyde
;
Phthalocyanine
刊名:Computer Physics Communications
出版年:2016
3.
Vitamin E does not Preferentially Bind to Polyunsaturated Lipids as Revealed by
Umbrella
Sampling
MD Simulations
作者:
Xiaoling Leng
1
;
Andres Cavazos
1
;
Bruce Ray
1
;
Mikel Ghelfi
2
;
Jeffrey Atkinson
2
;
Fangqiang Zhu
1
;
Stephen Wassall
1
刊名:Biophysical Journal
出版年:2017
4.
Fast Calculation of Protein-Protein Binding Free Energies using
Umbrella
Sampling
with a Coarse-Grained Model
刊名:Biophysical Journal
出版年:2017
5.
Investigation of α-conotoxin unbinding using
umbrella
sampling
作者:
Rilei Yu
;
ryu@ouc.edu.cn" class="auth_mail" title="E-mail the corresponding author
;
Nargis Tabassum
;
Tao Jiang
;
jiangtao@mail.ouc.edu.cn" class="auth_mail" title="E-mail the corresponding author
关键词:
α-Conotoxin
;
Nicotinic acetylcholine receptor
;
Umbrella
sampling
;
Potential of mean force
刊名:Bioorganic & Medicinal Chemistry Letters
出版年:2016
6.
Flexible binding simulation by a novel and improved version of virtual-system coupled adaptive
umbrella
sampling
作者:
Bhaskar Dasgupta
a
;
b
;
bhaskar@protein.osaka-u.ac.jp" class="auth_mail" title="E-mail the corresponding author
;
Haruki Nakamura
a
;
Junichi Higo
a
关键词:
Adaptive
umbrella
sampling
(AUS)
;
Virtual-system coupled AUS
;
Markov approximated probability distribution
;
Force-bias parameterization
;
Binding free-energy landscape
刊名:Chemical Physics Letters
出版年:2016
7.
Sampling
errors in free energy simulations of small molecules in lipid bilayers
作者:
Chris Neale
a
;
Ré
;
gis Pomè
;
s
b
;
c
;
pomes@sickkids.com" class="auth_mail" title="E-mail the corresponding author
关键词:
PMF
;
Potential of mean force
;
US
;
Umbrella
sampling
刊名:Biochimica et Biophysica Acta (BBA)-Biomembranes
出版年:2016
8.
Molecular dynamics simulations of biological membranes and membrane proteins using enhanced conformational
sampling
algorithms
作者:
Takaharu Mori
a
;
Naoyuki Miyashita
b
;
c
;
Wonpil Im
d
;
Michael Feig
b
;
e
;
f
;
Yuji Sugita
a
;
b
;
f
;
g
;
sugita@riken.jp" class="auth_mail" title="E-mail the corresponding author
关键词:
Generalized Born (GB) model
;
Generalized-ensemble algorithm
;
Replica-exchange molecular dynamics (REMD)
;
Replica-exchange
umbrella
sampling
(REUS)
;
Surface-tension REMD
;
Replica exchange with solute tempering (REST)
刊名:Biochimica et Biophysica Acta (BBA)-Biomembranes
出版年:2016
9.
Computational studies of transport in ion channels using metadynamics
作者:
Simone Furini
a
;
Carmen Domene
b
;
c
;
carmen.domene@kcl.ac.uk" class="auth_mail" title="E-mail the corresponding author
关键词:
MD
;
molecular dynamics
;
CV
;
collective variable
;
WTMetaD
;
well-tempered metadynamics
;
BE-META
;
bias-exchange metadynamics
;
US
;
umbrella
sampling
刊名:Biochimica et Biophysica Acta (BBA)-Biomembranes
出版年:2016
10.
Molecular simulation study of the unbinding of α-conotoxin [ϒ4E]GID at the α7 and α4β2 neuronal nicotinic acetylcholine receptors
作者:
Abishek Suresh
1
;
Andrew Hung
;
1
;
andrew.hung@rmit.edu.au
关键词:
Conotoxins
;
Nicotinic acetylcholine receptors
;
Molecular-dynamics simulations
;
Binding-free energy
;
Antagonist
;
Umbrella
-
sampling
刊名:Journal of Molecular Graphics and Modelling
出版年:2016
1
2
3
4
5
6
7
8
9
按检索点细分(154)
题名(30)
关键词(39)
文摘(119)
按出版年细分(154)
2027年及以后(7)
2017年(3)
2016年(14)
2015年(1)
2013年(10)
2012年(10)
2011年(14)
2010年(13)
2009年(12)
2008年(7)
2007年(4)
2006年(12)
2005年(7)
2004年(4)
2003年(6)
2002年(2)
2001年(4)
2000年及以前(24)
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
.