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Ahmet Altun
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Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes
S Shaik, D Kumar, SP de Visser, A Altun, W Thiel
Chemical reviews 105 (6), 2279-2328, 2005
11672005
Structure and vibrational spectra of p-methylaniline: Hartree-Fock, MP2 and density functional theory studies
A Altun, K Golcuk, M Kumru
Journal of Molecular Structure: THEOCHEM 637, 155-159, 2003
2302003
Theoretical and experimental studies of the vibrational spectra of m-methylaniline
A Altun, K Gölcük, M Kumru
Journal of Molecular Structure: THEOCHEM 625 (1-3), 17-24, 2003
1272003
What is the active species of cytochrome P450 during camphor hydroxylation? QM/MM studies of different electronic states of compound I and of reduced and oxidized iron− oxo …
A Altun, S Shaik, W Thiel
Journal of the American Chemical Society 129 (29), 8978-8987, 2007
1262007
Spectral tuning in visual pigments: An ONIOM(QM:MM) study on bovine rhodopsin and its mutants
A Altun, S Yokoyama, K Morokuma
The Journal of Physical Chemistry B 112 (22), 6814-6827, 2008
1172008
The Effect of Heme Environment on the Hydrogen Abstraction Reaction of Camphor in P450cam Catalysis:  A QM/MM Study
A Altun, V Guallar, RA Friesner, S Shaik, W Thiel
Journal of the American Chemical Society 128 (12), 3924-3925, 2006
1152006
Mechanism of spectral tuning going from retinal in vacuo to bovine rhodopsin and its mutants: multireference ab initio quantum mechanics/molecular mechanics studies
A Altun, S Yokoyama, K Morokuma
The Journal of Physical Chemistry B 112 (51), 16883-16890, 2008
952008
Principal active species of horseradish peroxidase, compound I: a hybrid quantum mechanical/molecular mechanical study
E Derat, S Cohen, S Shaik, A Altun, W Thiel
Journal of the American Chemical Society 127 (39), 13611-13621, 2005
902005
Systematic QM/MM investigation of factors that affect the cytochrome P450‐catalyzed hydrogen abstraction of camphor
A Altun, S Shaik, W Thiel
Journal of Computational Chemistry 27 (12), 1324-1337, 2006
892006
Correlated ab initio and density functional studies on H2 activation by FeO+
A Altun, J Breidung, F Neese, W Thiel
Journal of Chemical Theory and Computation 10 (9), 3807-3820, 2014
742014
Combined quantum mechanical/molecular mechanical study on the pentacoordinated ferric and ferrous cytochrome P450cam complexes
A Altun, W Thiel
The Journal of Physical Chemistry B 109 (3), 1268-1280, 2005
712005
Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study
A Altun, F Neese, G Bistoni
Journal of Chemical Theory and Computation 15 (1), 215–228, 2019
682019
Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework
A Altun, M Saitow, F Neese, G Bistoni
Journal of Chemical Theory and Computation 15 (3), 1616-1632, 2019
642019
Thermal studies and vibrational analyses of m-methylaniline complexes of Zn (II), Cd (II) and Hg (II) bromides
K Golcuk, A Altun, M Kumru
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 59 (8 …, 2003
602003
Multireference Ab Initio Quantum Mechanics/Molecular Mechanics Study on Intermediates in the Catalytic Cycle of Cytochrome P450cam
A Altun, D Kumar, F Neese, W Thiel
The Journal of Physical Chemistry A 112 (50), 12904-12910, 2008
552008
Epistatic adaptive evolution of human color vision
S Yokoyama, J Xing, Y Liu, D Faggionato, A Altun, WT Starmer
PLoS Genetics 10 (12), e1004884, 2014
512014
Quantum mechanical/molecular mechanical studies on spectral tuning mechanisms of visual pigments and other photoactive proteins
A Altun, S Yokoyama, K Morokuma
Photochemistry and Photobiology 84 (4), 845-854, 2008
482008
Common system setup for the entire catalytic cycle of cytochrome P450cam in quantum mechanical/molecular mechanical studies
J Zheng, A Altun, W Thiel
Journal of Computational Chemistry 28 (13), 2147-2158, 2007
482007
Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study
A Altun, F Neese, G Bistoni
Beilstein J. Org. Chem. 14, 919-929, 2018
472018
Photochemistry of Visual Pigment in a Gq Protein‐Coupled Receptor (GPCR)—Insights from Structural and Spectral Tuning Studies on Squid Rhodopsin
S Sekharan, A Altun, K Morokuma
Chemistry–A European Journal 16 (6), 1744-1749, 2010
462010
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