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)
SpringerLink电子期刊(41)
Elsevier电子期刊(226)
ACS电子期刊(164)
在“
Elsevier电子期刊
”中,
命中:
226
条,耗时:0.179943 秒
在所有数据库中总计命中:
433
条
1.
13
C and
1
H NMR measurements to investigate the kinetics and the mechanism of acetic acid (CH
3
CO
2
H) ionization as a model for organic acid dissociation
dynamics
for polymeric membrane water filtration
作者:
I. Jum'h
a
;
A. Telfah
b
;
telfah.ahmad@isas.de
;
J. Lambert
b
;
M. Gogiashvili
b
;
H. Al-Taani
a
;
R. Hergenrö
;
der
b
关键词:
Acetic acid
;
Nuclear magnetic resonance (NMR)
;
Ionic formation
;
Ionic strength
;
Dissociation
constant
;
NMR self-diffusion
;
Ionic pollutant
;
Nanofiltration
刊名:Journal of
Molecular
Liquids
出版年:2017
2.
Unraveling HIV protease flaps
dynamics
by
Constant
pH
Molecular
Dynamics simulations
作者:
Rosemberg O. Soares
a
;
b
;
rosemberg@biof.ufrj.br" class="auth_mail" title="E-mail the corresponding author
;
Pedro H.M. Torres
a
;
Manuela L. da Silva
b
;
Pedro G. Pascutti
a
;
b
关键词:
HIV-PR
;
HIV protease
;
MD
;
standard
molecular
dynamics
;
C
pH
MD
;
Constant
pH
Molecular
Dynamics
;
PDB
;
the Protein Data Bank
;
GB
;
Generalized Born method
;
p1p6
;
p1p6
;
substrate
;
NFV
;
nelfinavir
;
EM
;
energy minimization
;
PCA
;
principal component analysis
;
PC
;
principal components
;
EPR
;
electron paramagnetic resonance
;
DEER
;
double electron-electron resonance
;
LBHB
;
low barrier hydrogen bonds
刊名:Journal of Structural Biology
出版年:2016
3.
Structural and dynamical properties of supercritical H
2
O-SiO
2
fluids studied by ab initio
molecular
dynamics
作者:
Georg Spiekermann
a
;
b
;
georg.spiekermann@desy.de" class="auth_mail" title="E-mail the corresponding author
;
Max Wilke
b
;
c
;
Sandro Jahn
b
;
d
关键词:
Fluid
;
SiO2
;
&minus
;
;
H2O
;
SiO2
Molecular
dynamics
;
Polymerization
;
DFT
刊名:Chemical Geology
出版年:2016
4.
Coupling between protonation and conformation in cytochrome c oxidase: Insights from
constant
-
pH
MD simulations
作者:
A. Sofia F. Oliveira
1
;
Sara R.R. Campos
1
;
Antó
;
nio M. Baptista
;
baptista@itqb.unl.pt" class="auth_mail" title="E-mail the corresponding author
;
Clá
;
udio M. Soares
;
claudio@itqb.unl.pt" class="auth_mail" title="E-mail the corresponding author
关键词:
Cytochrome c oxidase
;
Protonation&ndash
;
conformation coupling
;
Proton transfer
;
Redox-dependent change
;
Computer simulation
;
Constant
pH
molecular
dynamics
(
constant
-pH MD) simulations
刊名:Biochimica et Bio
ph
ysica Acta (BBA) - Bioenergetics
出版年:2016
5.
A
molecular
insight into the electro-transfer of small molecules through electropores driven by electric fields
作者:
Maura Casciola
a
;
b
;
c
;
Mounir Tarek
a
;
d
;
mounir.tarek@univ-lorraine.fr" class="auth_mail" title="E-mail the corresponding author
关键词:
Electroporation
;
Molecular
dynamics
simulations
;
Stable pores
;
Transport of molecules
;
Nanosecond process
刊名:Biochimica et Bio
ph
ysica Acta (BBA)-Biomembranes
出版年:2016
6.
Dataset showing the impact of the protonation states on
molecular
dynamics
of HIV protease
作者:
Rosemberg O. Soares
a
;
b
;
rosemberg@biof.ufrj.br" class="auth_mail" title="E-mail the corresponding author
;
rosemberg.soares@gmail.com" class="auth_mail" title="E-mail the corresponding author
;
Pedro H.M. Torres
a
;
Manuela L. da Silva
b
;
Pedro G. Pascutti
a
;
b
刊名:Data in Brief
出版年:2016
7.
Engineered zwitterionic
ph
os
ph
orylcholine monolayers for elucidating multivalent binding kinetics of C-reactive protein
作者:
Tatsuro Goda
;
goda.bsr@tmd.ac.jp" class="auth_mail" title="E-mail the corresponding author
;
Yuji Miyahara
关键词:
Human C-reactive protein
;
Ph
os
ph
orylcholine
;
Surface plasmon resonance
;
Binding kinetics
;
Self-assembled monolayers
刊名:Acta Biomaterialia
出版年:2016
8.
Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory
molecular
dynamics
simulations
作者:
Mohan Chen
a
;
Junchao Xia
a
;
Chen Huang
b
;
1
;
Johannes M. Dieterich
a
;
2
;
Linda Hung
c
;
3
;
Ilgyou Shin
d
;
4
;
Emily A. Carter
a
;
c
;
e
;
eac@princeton.edu" class="auth_mail" title="E-mail the corresponding author
关键词:
Orbital-free density functional theory
;
Kinetic energy density functional
;
First-principles methods
;
Electronic structure
;
Molecular
dynamics
刊名:Computer
Ph
ysics Communications
出版年:2015
9.
Optical luminescence studies of the ethyl xanthate adsorption layer on the surface of s
ph
alerite minerals
作者:
R. Todoran
;
D. Todoran
;
Zs. Szaká
;
cs
;
szakacsz@yahoo.com" class="auth_mail" title="E-mail the corresponding author
关键词:
S
ph
alerite natural mineral
;
Potassium ethyl xanthate
;
Integral optical luminescence radiation
;
Interface layer
dynamics
;
Adsorption&ndash
;
desorption equilibrium
刊名:Spectrochimica Acta Part A:
Molecular
and Bio
molecular
Spectroscopy
出版年:2016
10.
GenASiS Basics: Object-oriented utilitarian functionality for large-scale
ph
ysics simulations
作者:
Christian Y. Cardall
a
;
b
;
cardallcy@ornl.gov" class="auth_mail" title="E-mail the corresponding author
;
Reuben D. Budiardja
c
;
reubendb@utk.edu" class="auth_mail" title="E-mail the corresponding author
关键词:
Simulation framework
;
Object-oriented programming
;
Fortran 2003
刊名:Computer
Ph
ysics Communications
出版年:2015
1
2
3
4
5
6
7
8
9
按检索点细分(226)
题名(13)
关键词(10)
文摘(141)
按出版年细分(226)
2027年及以后(8)
2017年(1)
2016年(7)
2015年(3)
2013年(14)
2012年(12)
2011年(9)
2010年(4)
2009年(7)
2008年(10)
2007年(13)
2006年(10)
2005年(10)
2004年(10)
2003年(20)
2002年(6)
2001年(13)
2000年(16)
2000年及以前(53)
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
.