List of PhD theses

PhD theses from our group can be found on this page: >> link to list of PhD theses >>

List of publications

The publications are currently ordered by title, yearwise. Click on the publication title to get more information about it.

1.

Spin-orbit coupling in enzymatic reactions and the role of spin in biochemistry B. Minaev and H. Ågren Book chapter in "Vademecum of Computational Chemistrty", Editor-in-Chief J. Leszczynski, World Scientific (2010)

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2.

Quantum Mechanics - Molecular Mechanics Modeling of an Enzyme Catalytic Reaction H. Hugosson and H. Ågren Chapter in the book: "Multiscale Modeling and Simulation in Science", B. Engquist, P. Lötstedt, and O. Runborg, Editors, Springer, Berlin (2009)

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3.

Reaction Mechanism of the Dinuclear Zinc Enzyme N-Acyl-L-homoserine Lactone Hydrolase: A Quantum Chemical Study R. Z. Liao, J. G. Yu and F. Himo Inorganic Chemistry web release data: Jan. 21, 2009 DOI: 10.1021/ic801531n Attached: ic801531n.pdf

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4.

Peptide Hydrolysis by the Binuclear Zinc Enzyme Aminopeptidase from Aeromonas proteolytica: A Density Functional Theory Study S.-L. Chen, T. Marino, W.-H. Fang, N. Russo and F. Himo J. Phys. Chem. B 2008, 112, 2494-2500

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5.

Structure of Diethyl Phosphate Bound to the Binuclear Metal Center of Phosphotriesterase J. Kim, Ping-Chuan Tsai, Shi-Lu Chen, F. Himo, S. C. Almo and F. M. Raushel Biochemistry 2008, 47, 9497–9504 DOI: 10.1021/bi800971v Attached: bi800971v-publication.pdf

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6.

Technical aspects of quantum chemical modeling of enzymatic reactions: the case of phosphotriesterase S.-L. Chen, W.-H. Fang and F. Himo Theoretical Chemistry Accounts (2008) 120:515–522 DOI: 10.1007/s002140080430y Attached: publication-final.pdf

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7.

Theoretical Investigation of the Reaction Mechanism of the Dinuclear Zinc Enzyme Dihydroorotase R. Z. Liao, J. G. Yu F. M. Raushel and F. Himo Chemistry A European Journal 2008, 14, 4287-4292 Attached: chem-aej-2008.pdf

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8.

A molecular dynamics study of Cyclophilin A free and in complex with the Ala-Pro dipeptide. P. Mark and L. Nilsson Eur Biophys J 36(3), 213-224. (2007)

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9.

Electronic mechanisms of molecular oxygen activation Minaev B.F. Uspehi Khimii, 76, (11) 1261-1286, 2007

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10.

Molecular dynamics simulations of conserved Hox protein hexapeptides. I. Folding behavior in water solution. H. Rundgren, P. Mark and A. Laaksonen J. Mol. Struc. (THEOCHEM) 810, 113-120. (2007)

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11.

Molecular dynamics simulations of conserved Hox protein hexapeptides. II. Folded structures in water solution. H. Rundgren, P. Mark and A. Laaksonen J. Mol. Struc. (THEOCHEM) 805, 61-70. (2007)

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12.

Quantum Chemical Modeling of Enzymatic Reactions: The Case of 4-Oxalocrotonate Tautomerase R. Sevastik and F. Himo Bioorg. Chem, 35, 444-457, 2007

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13.

Theoretical investigation of the first-shell mechanism of nitrile hydratase Hopmann K.H., Guo J.D. and Himo F. Inorg Chem. 2007 Jun 11;46(12):4850-6.

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14.

Theoretical Study of the Phosphotriesterase Reaction Mechanism S.-L. Chen, W.-H. Fang and F. Himo J. Phys. Chem. B 2007, 111, 1253. DOI: 10.1021/jp068500n Attached: jp068500n.pdf

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15.

Insights into the reaction mechanism of soluble epoxide hydrolase from theoretical active site mutants. Hopmann KH and Himo F. J Phys Chem B. 2006 Oct 26; 110 (42): 21299-310.

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16.

Solvent effects on biomolecular dynamics simulations: A comparison between TIP3P, SPC and SPC/E water models acting on the Glucocorticoid receptor DNA-binding domain. J. Bredenberg, P. Mark and L. Nilsson In "Modern Methods for Theoretical Physical Chemistry of Biopolymers" Edited by (2006)

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17.

Theoretical study of the full reaction mechanism of human soluble epoxide hydrolase. Hopmann KH and Himo F. Chemistry. 2006 Sep 6;12(26):6898-909.

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