Getting started in computational quantum chemistry

Por de Visser, Sam P.
Publicado em 2013

How Are Substrate Binding and Catalysis Affected by Mutating Glu(127) and Arg(161) in Prolyl-4-hydroxylase? A QM/MM and MD Study

Por Timmins, Amy, de Visser, Sam P.
Publicado no Front Chem (2017)

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

Por Hofer, Thomas S., de Visser, Sam P.
Publicado no Front Chem (2018)

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

Por Sainna, Mala A., de Visser, Sam P.
Publicado no Int J Mol Sci (2015)

Challenging Density Functional Theory Calculations with Hemes and Porphyrins

Por de Visser, Sam P., Stillman, Martin J.
Publicado no Int J Mol Sci (2016)

Cysteine protease inhibition by nitrile-based inhibitors: a computational study

Por Quesne, Matthew G., Ward, Richard A., de Visser, Sam P.
Publicado em 2013

Lignin Biodegradation by a Cytochrome P450 Enzyme: A Computational Study into Syringol Activation by GcoA

Por Ali, Hafiz Saqib, Henchman, Richard H., de Visser, Sam P.
Publicado no Chemistry (2020)

Mechanism of S-oxygenation by a cysteine dioxygenase model complex

Por Kumar, Devesh, Sastry, G. Narahari, Goldberg, David P., de Visser, Sam P.
Publicado em 2011

Hydrogen-Bonding Interactions Trigger a Spin-Flip in Iron(III) Porphyrin Complexes**

Por Sahoo, Dipankar, Quesne, Matthew G, de Visser, Sam P, Rath, Sankar Prasad
Publicado no Angew Chem Weinheim Bergstr Ger (2015)

Hydrogen-Bonding Interactions Trigger a Spin-Flip in Iron(III) Porphyrin Complexes**

Por Sahoo, Dipankar, Quesne, Matthew G, de Visser, Sam P, Rath, Sankar Prasad
Publicado no Angew Chem Int Ed Engl (2015)

Prediction of Reduction Potentials of Copper Proteins with Continuum Electrostatics and Density Functional Theory

Por Fowler, Nicholas J., Blanford, Christopher F., Warwicker, Jim, de Visser, Sam P.
Publicado no Chemistry (2017)

Features of reactive cysteines discovered through computation: from kinase inhibition to enrichment around protein degrons

Por Fowler, Nicholas J., Blanford, Christopher F., de Visser, Sam P., Warwicker, Jim
Publicado no Sci Rep (2017)

Bioengineering of Cytochrome P450 OleT(JE): How Does Substrate Positioning Affect the Product Distributions?

Por Cantú Reinhard, Fabián G., Lin, Yen-Ting, Stańczak, Agnieszka, de Visser, Sam P.
Publicado no Molecules (2020)

Differences and Comparisons of the Properties and Reactivities of Iron(III)–hydroperoxo Complexes with Saturated Coordination Sphere

Por Faponle, Abayomi S, Quesne, Matthew G, Sastri, Chivukula V, Banse, Frédéric, de Visser, Sam P
Publicado no Chemistry (2015)

Nitrogen Reduction to Ammonia on a Biomimetic Mononuclear Iron Centre: Insights into the Nitrogenase Enzyme

Por Kaczmarek, Monika A., Malhotra, Abheek, Balan, G. Alex, Timmins, Amy, de Visser, Sam P.
Publicado no Chemistry (2017)

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

Por Timmins, Amy, Fowler, Nicholas J., Warwicker, Jim, Straganz, Grit D., de Visser, Sam P.
Publicado no Front Chem (2018)

DNA Damage: Quantum Mechanics/Molecular Mechanics Study on the Oxygen Binding and Substrate Hydroxylation Step in AlkB Repair Enzymes

Por Quesne, Matthew G, Latifi, Reza, Gonzalez-Ovalle, Luis E, Kumar, Devesh, de Visser, Sam P
Publicado em 2014

How Does Replacement of the Axial Histidine Ligand in Cytochrome c Peroxidase by N(δ)-Methyl Histidine Affect Its Properties and Functions? A Computational Study

Por Lee, Calvin W. Z., Mubarak, M. Qadri E., Green, Anthony P., de Visser, Sam P.
Publicado no Int J Mol Sci (2020)

Axial and equatorial ligand effects on biomimetic cysteine dioxygenase model complexes

Por Gonzalez-Ovalle, Luis E., Quesne, Matthew G., Kumar, Devesh, Goldberg, David P., de Visser, Sam P.
Publicado em 2012

Experimental and Computational Evidence for the Mechanism of Intradiol Catechol Dioxygenation by Non-Heme Iron(III) Complexes

Por Jastrzebski, Robin, Quesne, Matthew G, Weckhuysen, Bert M, de Visser, Sam P, Bruijnincx, Pieter C A
Publicado no Chemistry (2014)