Getting started in computational quantum chemistry

by Sam P De Visser
Published 2013-09-01

Editorial: Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems – Recent Developments and Advanced Applications

by Thomas S. Hofer, Sam P. de Visser
Published 2018-09-01

How Are Substrate Binding and Catalysis Affected by Mutating Glu127 and Arg161 in Prolyl-4-hydroxylase? A QM/MM and MD Study

by Amy Timmins, Sam P. de Visser
Published 2017-11-01

A Comparative Review on the Catalytic Mechanism of Nonheme Iron Hydroxylases and Halogenases

by Amy Timmins, Sam P. de Visser
Published 2018-07-01

Product Distributions of Cytochrome P450 OleT_JE with Phenyl-Substituted Fatty Acids: A Computational Study

by Yen-Ting Lin, Sam P. de Visser
Published 2021-07-01

Alkyl Chain Growth on a Transition Metal Center: How Does Iron Compare to Ruthenium and Osmium?

by Mala A. Sainna, Sam P. de Visser
Published 2015-09-01

Challenging Density Functional Theory Calculations with Hemes and Porphyrins

by Sam P. de Visser, Martin J. Stillman
Published 2016-04-01

Biodegradation of Cosmetics Products: A Computational Study of Cytochrome P450 Metabolism of Phthalates

by Fabián G. Cantú Reinhard, Sam P. de Visser
Published 2017-11-01

Density functional theory and quantum mechanics/molecular mechanics study of cysteine protease inhibition by nitrile-based inhibitors.

by Sam P De Visser, Matthew G. Quesne, Richard A. Ward
Published 2013-12-01

Bioengineering of Cytochrome P450 OleT_JE: How Does Substrate Positioning Affect the Product Distributions?

by Fabián G. Cantú Reinhard, Yen-Ting Lin, Agnieszka Stańczak, Sam P. de Visser
Published 2020-06-01

How Does Replacement of the Axial Histidine Ligand in Cytochrome <i>c</i> Peroxidase by N_δ-Methyl Histidine Affect Its Properties and Functions? A Computational Study

by Calvin W. Z. Lee, M. Qadri E. Mubarak, Anthony P. Green, Sam P. de Visser
Published 2020-09-01

Does Substrate Positioning Affect the Selectivity and Reactivity in the Hectochlorin Biosynthesis Halogenase?

by Amy Timmins, Nicholas J. Fowler, Jim Warwicker, Grit D. Straganz, Grit D. Straganz, Sam P. de Visser
Published 2018-10-01

Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes

by Verònica Postils, Maud Saint-André, Amy Timmins, Xiao-Xi Li, Yong Wang, Josep M. Luis, Miquel Solà, Sam P. de Visser
Published 2018-07-01