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内部出版物
Wiley电子期刊(12)
ProQuest学位论文(41)
Elsevier电子期刊(425)
SpringerLink电子期刊(145)
GSW全文库(3)
ACS电子期刊(445)
在“
Elsevier电子期刊
”中,
命中:
425
条,耗时:0.0179947 秒
在所有数据库中总计命中:
1,071
条
1.
A novel method for calculating relative free energy of similar molecules in two environments
作者:
Asaf Farhi
a
;
asaffarhi@post.tau.ac.il
;
Bipin Singh
b
关键词:
Free energy
;
Decoupling partition functions
;
Monotonicity of free energy derivative
;
Replica
exchange
;
Molecular dynamics
刊名:Computer Physics Communications
出版年:2017
2.
Alchemical determination of drug-receptor binding free energy: Where we stand and where we could move to
作者:
Piero Procacci
procacci@unifi.it
关键词:
Binding free energy
;
Alchemical simulations
;
Solute tempering
;
Hamiltonian
Replica
Exchange
;
Jarzynski theorem
;
Crooks theorem
;
Drug-receptor
;
Molecular dynamics
;
Nonequilibrium process
刊名:Journal of Molecular Graphics and Modelling
出版年:2017
3.
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
4.
Optimal Temperature Set for
Replica
Exchange
Sampling
作者:
Dominik Gront
刊名:Biophysical Journal
出版年:2017
5.
Simulating the Melting of the Salmonella 4-U RNA Thermometer Using
Replica
Exchange
Molecular Dynamics to Assess Force-Field Accuracy
刊名:Biophysical Journal
出版年:2017
6.
Investigating MUC1 Transmembrane Dimer Structure using
Replica
Exchange
Molecular Dynamics
刊名:Biophysical Journal
出版年:2017
7.
The gallium isotopic composition of the bulk silicate Earth
作者:
Chizu Kato
a
;
kato@ipgp.fr
;
Fré
;
dé
;
ric Moynier
a
;
b
;
Julien Foriel
c
;
Fang-Zhen Teng
d
;
Igor S. Puchtel
e
关键词:
Gallium
;
Bulk Silicate Earth
;
Basalt
;
OIB
;
MORB
;
Komatiite
;
MC-ICP-MS
刊名:Chemical Geology
出版年:2017
8.
Numerical prediction of flow and heat transfer characteristics of water-fly ash slurry in a 180° return pipe bend
作者:
Bibhuti Bhusan Nayak
a
;
Dipankar Chatterjee
b
;
d_chatterjee@cmeri.res.in
;
Amar Nath Mullick
a
关键词:
Liquid-solid slurry flow
;
Heat transfer coefficient
;
Numerical simulation
;
Eulerian model
;
180°
;
curved pipes
;
Pressure drop
刊名:International Journal of Thermal Sciences
出版年:2017
9.
Conformation study of ɛ-cyclodextrin:
Replica
exchange
molecular dynamics simulations
作者:
Wasinee Khuntawee
a
;
w.khutawee@gmail.com" class="auth_mail" title="E-mail the corresponding author
;
Thanyada Rungrotmongkol
b
;
c
;
t.rungrotmongkol@gmail.com" class="auth_mail" title="E-mail the corresponding author
;
Peter Wolschann
d
;
e
;
karl.peter.wolschann@univie.ac.at" class="auth_mail" title="E-mail the corresponding author
;
Piamsook Pongsawasdi
c
;
piamsook.p@chula.ac.th" class="auth_mail" title="E-mail the corresponding author
;
Nawee Kungwan
f
;
naweekung@gmail.com" class="auth_mail" title="E-mail the corresponding author
;
Hisashi Okumura
g
;
h
;
hokumura@ims.ac.jp" class="auth_mail" title="E-mail the corresponding author
;
Supot Hannongbua
i
;
supot.h@chula.ac.th" class="auth_mail" title="E-mail the corresponding author
关键词:
Large-ring cyclodextrin
;
ɛ-Cyclodextrin
;
Replica
exchange
molecular dynamics
;
Conformational changes
刊名:Carbohydrate Polymers
出版年:2016
10.
Histone Acetylation Regulates Chromatin Accessibility: Role of H4K16 in Inter-nucleosome Interaction
作者:
Ruihan Zhang
1
;
Jochen Erler
1
;
Jö
;
rg Langowski
1
;
jl@dkfz.de
刊名:Biophysical Journal
出版年:2017
1
2
3
4
5
6
7
8
9
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