Getting started in computational quantum chemistry

por de Visser, Sam P.
Publicado 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 en 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 en 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 en Int J Mol Sci (2015)

Challenging Density Functional Theory Calculations with Hemes and Porphyrins

por de Visser, Sam P., Stillman, Martin J.
Publicado en Int J Mol Sci (2016)

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

por Lin, Yen-Ting, de Visser, Sam P.
Publicado en Int J Mol Sci (2021)

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

por Quesne, Matthew G., Ward, Richard A., de Visser, Sam P.
Publicado 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 en 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 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 en 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 en 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 en 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 en 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 en 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 en 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 en 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 en 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 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 en 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 2012