Getting started in computational quantum chemistry

gan de Visser, Sam P.
Cyhoeddwyd 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

gan Timmins, Amy, de Visser, Sam P.
Cyhoeddwyd yn Front Chem (2017)

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

gan Hofer, Thomas S., de Visser, Sam P.
Cyhoeddwyd yn Front Chem (2018)

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

gan Sainna, Mala A., de Visser, Sam P.
Cyhoeddwyd yn Int J Mol Sci (2015)

Challenging Density Functional Theory Calculations with Hemes and Porphyrins

gan de Visser, Sam P., Stillman, Martin J.
Cyhoeddwyd yn Int J Mol Sci (2016)

Product Distributions of Cytochrome P450 OleT(JE) with Phenyl-Substituted Fatty Acids: A Computational Study

gan Lin, Yen-Ting, de Visser, Sam P.
Cyhoeddwyd yn Int J Mol Sci (2021)

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

gan Quesne, Matthew G., Ward, Richard A., de Visser, Sam P.
Cyhoeddwyd 2013

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

gan Ali, Hafiz Saqib, Henchman, Richard H., de Visser, Sam P.
Cyhoeddwyd yn Chemistry (2020)

Mechanism of S-oxygenation by a cysteine dioxygenase model complex

gan Kumar, Devesh, Sastry, G. Narahari, Goldberg, David P., de Visser, Sam P.
Cyhoeddwyd 2011

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

gan Sahoo, Dipankar, Quesne, Matthew G, de Visser, Sam P, Rath, Sankar Prasad
Cyhoeddwyd yn Angew Chem Weinheim Bergstr Ger (2015)

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

gan Sahoo, Dipankar, Quesne, Matthew G, de Visser, Sam P, Rath, Sankar Prasad
Cyhoeddwyd yn Angew Chem Int Ed Engl (2015)

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

gan Fowler, Nicholas J., Blanford, Christopher F., Warwicker, Jim, de Visser, Sam P.
Cyhoeddwyd yn Chemistry (2017)

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

gan Fowler, Nicholas J., Blanford, Christopher F., de Visser, Sam P., Warwicker, Jim
Cyhoeddwyd yn Sci Rep (2017)

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

gan Cantú Reinhard, Fabián G., Lin, Yen-Ting, Stańczak, Agnieszka, de Visser, Sam P.
Cyhoeddwyd yn Molecules (2020)

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

gan Faponle, Abayomi S, Quesne, Matthew G, Sastri, Chivukula V, Banse, Frédéric, de Visser, Sam P
Cyhoeddwyd yn Chemistry (2015)

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

gan Kaczmarek, Monika A., Malhotra, Abheek, Balan, G. Alex, Timmins, Amy, de Visser, Sam P.
Cyhoeddwyd yn Chemistry (2017)

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

gan Timmins, Amy, Fowler, Nicholas J., Warwicker, Jim, Straganz, Grit D., de Visser, Sam P.
Cyhoeddwyd yn Front Chem (2018)

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

gan Quesne, Matthew G, Latifi, Reza, Gonzalez-Ovalle, Luis E, Kumar, Devesh, de Visser, Sam P
Cyhoeddwyd 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

gan Lee, Calvin W. Z., Mubarak, M. Qadri E., Green, Anthony P., de Visser, Sam P.
Cyhoeddwyd yn Int J Mol Sci (2020)

Axial and equatorial ligand effects on biomimetic cysteine dioxygenase model complexes

gan Gonzalez-Ovalle, Luis E., Quesne, Matthew G., Kumar, Devesh, Goldberg, David P., de Visser, Sam P.
Cyhoeddwyd 2012