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Elsevier电子期刊(473)
在“
Elsevier电子期刊
”中,
命中:
473
条,耗时:小于0.01 秒
在所有数据库中总计命中:
473
条
1.
Redox induced protonation of heme propionates in cytochrome c oxidase: Insights from surface enhanced resonance Raman spectroscopy and QM/MM calculations
作者:
Murat Sezer
a
;
Anna-Lena Woelke
b
;
Ernst Walter Knapp
b
;
Ramona Schlesinger
c
;
Maria Andrea Mroginski
a
;
;
Inez M. Weidinger
a
;
关键词:
Cytochrome c oxidase
;
Proton pumping
;
Proton loading site
;
Surface enhanced Raman spectroscopy
;
QM/MM calculations
刊名:Biochimica et Biophysica Acta (BBA) - Bioenergetics
出版年:2017
2.
Interaction and bioconjugation of CdSe/ZnS core/shell quantum dots with maltose-binding protein
作者:
R. Kathiresan
;
S. Gopalakrishnan
;
P. Kolandaivel
;
ponkvel@hotmail.com
关键词:
CdSe/ZnS core/shell QDs
;
Maltose-binding protein (MBP)
;
QM/MM
;
Absorption and emission spectra
刊名:Computational and Theoretical Chemistry
出版年:2017
3.
pH-dependent absorption spectra of rhodopsin mutant E113Q: On the role of counterions and protein
作者:
Peng Xie
a
;
Panwang Zhou
a
;
Ahmed Alsaedi
b
;
Yan Zhang
a
;
zhangyanhg@dicp.ac.cn
关键词:
Spectra tuning
;
QM/MM
;
E113Q rhodopsin
;
Hydrogen-bond
;
Anion biosensor
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:2017
4.
Electronic and structural properties of Cob(I)alamin: Ramifications for B
12
-dependent processes
作者:
Manoj Kumar
a
;
b
;
Pawel M. Kozlowski
a
;
c
;
pawel@louisville.edu
关键词:
CNCbl
;
cyanocobalamin
;
AdoCbl
;
adenosylcobalamin
;
MeCbl
;
methylcobalamin
;
CoIIICbl
;
cob(III)alamin
;
CoIICbl
;
cob(II)alamin
;
CoICbl
;
cob(I)alamin
;
MetH
;
methionine synthase
;
CoFeSP
;
corrinoid/Fe-S protein
;
MtaBC
;
methanol-cobalamin methyltransferase
;
Im
;
imidazole
;
DFT
;
density functional theory
;
QM/MM
;
quantum mechanics/molecular mechanics
;
CASSCF
;
complete active space self-consistent field
;
CASPT2
;
complete active space perturbation theory
;
ONIOM
;
our own n-layered integrated molecular orbital
刊名:Coordination Chemistry Reviews
出版年:2017
5.
Hidden symmetries of DNA molecule
作者:
Alexander A. Tulub
a
;
b
;
atulub@yahoo.co.uk
;
Vassily E. Stefanov
b
关键词:
DNA molecule
;
Genetic code
;
Nucleotide triplets
;
Hidden symmetries
;
Spin physics
;
QM/MM computations
刊名:Journal of Theoretical Biology
出版年:2017
6.
Making Classical and Hybrid (QM/MM) Molecular Dynamics Easy and Fast with QwikMD
作者:
Joã
;
o V. Ribeiro
1
;
Rafael C. Bernardi
1
;
Till Rudack
1
;
Klaus Schulten
1
;
2
刊名:Biophysical Journal
出版年:2017
7.
Elucidation of Single Hydrogen Bonds in GTPases via Experimental and Theoretical Infrared Spectroscopy
作者:
Daniel Mann
1
;
Udo Hö
;
weler
2
;
Carsten Kö
;
tting
1
;
carsten.koetting@rub.de
;
Klaus Gerwert
1
;
3
;
gerwert@bph.rub.de
刊名:Biophysical Journal
出版年:2017
8.
Docking, QM/MM, and molecular dynamics simulations of the hexose transporter from Plasmodium falciparum (PfHT)
作者:
Amanda Luisa da Fonseca
a
;
b
;
c
;
;
Renata Rachide Nunes
c
;
Vanildo Martins Lima Braga
c
;
Moacyr Comar Jr
b
;
Ricardo José
;
Alves
d
;
Fernando de Pilla Varotti
a
;
Alex Gutterres Taranto
c
;
labqf_ufsj@ufsj.edu.br" class="auth_mail" title="E-mail the corresponding author
关键词:
Comparative homology modeling
;
Computer aided drug-design (CADD)
;
Glucose transport
;
Malaria
;
PfHT
;
QM/MM
刊名:Journal of Molecular Graphics and Modelling
出版年:2016
9.
Discerning the catalytic mechanism of Staphylococcus aureus sortase A with QM/MM free energy calculations
作者:
Pooja Shrestha
;
Jeff Wereszczynski
;
jwereszc@iit.edu" class="auth_mail" title="E-mail the corresponding author
关键词:
Sortases
;
QM/MM
;
Free energy
刊名:Journal of Molecular Graphics and Modelling
出版年:2016
10.
QM/MM investigation of the reaction rates of substrates of 2,3-dimethylmalate lyase: A catabolic protein isolated from Aspergillus niger
作者:
Warot Chotpatiwetchkul
a
;
Nathjanan Jongkon
b
;
Supa Hannongbua
a
;
M. Paul Gleeson
a
;
paul.gleeson@ku.ac.th" class="auth_mail" title="E-mail the corresponding author
关键词:
DMML
;
QM/MM
;
Molecular dynamics (MD)
;
Aspergillus niger
刊名:Journal of Molecular Graphics and Modelling
出版年:2016
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