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(9)
SpringerLink电子期刊(1802)
NATURE电子期刊(3)
ACS电子期刊(98)
Springer电子图书(1)
ProQuest学位论文(6)
Elsevier电子期刊(319)
在“
SpringerLink电子期刊
”中,
命中:
1,802
条,耗时:0.0599724 秒
在所有数据库中总计命中:
2,238
条
1.
Design
of novel polymeric adsorbents for metal ion removal from water using computer-
aided
molecular
design
作者:
Rajib Mukherjee
;
Berhane Gebreslassie…
关键词:
Chelating resin
;
Heavy metal ions
;
Group contribution method (GCM)
;
Adsorbate–solid solution theory (ASST)
;
Computer
;
aided
molecular
design
(CAMD)
;
Efficient ant colony optimization (EACO)
刊名:Clean Technologies and Environmental Policy
出版年:2017
2.
Overview of the SAMPL5 host–guest challenge: Are we doing better?
作者:
Jian Yin
;
Niel M. Henriksen…
关键词:
Host–guest
;
Molecular
recognition
;
Computer
;
aided
drug
design
;
Blind challenge
;
Binding affinity
刊名:Journal of Computer-
Aided
Molecular
Design
出版年:2017
3.
Lessons learned from comparing
molecular
dynamics engines on the SAMPL5 dataset
作者:
Michael R. Shirts
;
Christoph Klein…
关键词:
Molecular
dynamics
;
Simulation validation
;
Molecular
simulation
;
SAMPL5
刊名:Journal of Computer-
Aided
Molecular
Design
出版年:2017
4.
Pharmacoinformatics and
molecular
docking studies reveal potential novel Proline Dehydrogenase (PRODH) compounds for Schizophrenia inhibition
作者:
Sheikh Arslan Sehgal
关键词:
Schizophrenia
;
Pharmacophore identification
;
Structure prediction and
molecular
Docking
;
PRODH
;
Virtual screening
;
Computer
;
aided
drug
design
ing
刊名:Medicinal Chemistry Research
出版年:2017
5.
Docking and
molecular
dynamics studies on triclosan derivatives binding to FabI
作者:
Xuyun Yang
;
Junrui Lu
;
Ming Ying
;
Jiangbei Mu
;
Peichun Li…
关键词:
Enoyl
;
ACP reductase
;
MM
;
PBSA
;
Molecular
dynamics simulation
;
Triclosan
刊名:Journal of
Molecular
Modeling
出版年:2017
6.
Absolute binding free energies for octa-acids and guests in SAMPL5
作者:
Florentina Tofoleanu
;
Juyong Lee…
关键词:
Binding free energy simulations
;
Thermodynamic integration
;
Hamiltonian replica exchange
;
Bennett acceptance ratio
;
Double decoupling method
;
Molecular
dynamics simulations
;
GalaxyDock
;
HG
刊名:Journal of Computer-
Aided
Molecular
Design
出版年:2017
7.
Design
Perspectives of an Evolutionary Process for Multi-objective
Molecular
Optimization
刊名:Lecture Notes in Computer Science
出版年:2017
8.
On the fly estimation of host–guest binding free energies using the movable type method: participation in the SAMPL5 blind challenge
作者:
Nupur Bansal
;
Zheng Zheng
;
David S. Cerutti…
关键词:
SAMPL5
;
Blind challenge
;
Binding free energy
;
Movable type
;
Octa
;
acid
;
Cucurbituril
刊名:Journal of Computer-
Aided
Molecular
Design
出版年:2017
9.
Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge
作者:
Stefano Bosisio
;
Antonia S. J. S. Mey…
关键词:
SAMPL5
;
Binding free energies
;
Host
;
guest systems
刊名:Journal of Computer-
Aided
Molecular
Design
出版年:2017
10.
Absolute binding free energy calculations of CBClip host–guest systems in the SAMPL5 blind challenge
作者:
Juyong Lee
;
Florentina Tofoleanu…
关键词:
Absolute binding free energy calculation
;
Hamiltonian replica exchange
;
Thermodynamic integration
;
Bennett’s acceptance ratio
;
Double decoupling scheme
;
Host
;
guest complexes
;
Constant
;
pH simulation
刊名:Journal of Computer-
Aided
Molecular
Design
出版年:2017
1
2
3
4
5
6
7
8
9
按检索点细分(1802)
刊名(1587)
题名(18)
作者(2)
关键词(13)
文摘(88)
按出版年细分(1802)
2017年(17)
2016年(90)
2015年(98)
2014年(111)
2013年(89)
2012年(88)
2011年(25)
2010年(77)
2009年(83)
2008年(113)
2007年(130)
2006年(128)
2005年(91)
2004年(55)
2003年(93)
2002年(107)
2001年(99)
2000年(74)
2000年及以前(234)
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
.