Computational Insight Into Vitamin K1 ω-Hydroxylation by Cytochrome P450 4F2

Theoretical Insights into Imidazolidine Oxidation of Imidacloprid by Cytochrome P450 3A4

(2018) Mei Lin Zheng et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

α-Oxidative decarboxylation of fatty acids catalysed by cytochrome P450 peroxygenases yielding shorter-alkyl-chain fatty acids

(2018) Hiroki Onoda et al.   Catalysis Science & Technology

ω-versus(ω-1)-hydroxylation: Cytochrome P450 4B1 sterics make the call

(2017) Emily E. Scott   JOURNAL OF BIOLOGICAL CHEMISTRY

The Crystal Structure of Cytochrome P450 4B1 (CYP4B1) Monooxygenase Complexed with Octane Discloses Several Structural Adaptations for ω-Hydroxylation

(2017) Mei-Hui Hsu et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Mechanism of Cytochrome P450 17A1-Catalyzed Hydroxylase and Lyase Reactions

(2017) Silvia Bonomo et al.   Journal of Chemical Information and Modeling

Computational Study of Engineered Cytochrome P450-Catalyzed C–H Amination: The Origin of the Regio- and Stereoselectivity

(2017) Zhe Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics and QM/MM Calculations Predict the Substrate-Induced Gating of Cytochrome P450 BM3 and the Regio- and Stereoselectivity of Fatty Acid Hydroxylation

(2016) Kshatresh Dutta Dubey et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effects of protein flexibility and active site water molecules on the prediction of sites of metabolism for cytochrome P450 2C19 substrates

(2016) Junhao Li et al.   Molecular BioSystems

Discovery of a regioselectivity switch in nitrating P450s guided by molecular dynamics simulations and Markov models

(2016) Sheel C. Dodani et al.   Nature Chemistry

The ONIOM Method and Its Applications

(2015) Lung Wa Chung et al.   CHEMICAL REVIEWS

Predicting drug metabolism: experiment and/or computation?

(2015) Johannes Kirchmair et al.   NATURE REVIEWS DRUG DISCOVERY

Combining Structure- and Ligand-Based Approaches to Improve Site of Metabolism Prediction in CYP2C9 Substrates

(2014) Laura J. Kingsley et al.   PHARMACEUTICAL RESEARCH

Cytochrome P450-Dependent Catabolism of Vitamin K: ω-Hydroxylation Catalyzed by Human CYP4F2 and CYP4F11

(2013) Katheryne Z. Edson et al.   BIOCHEMISTRY

CYP4 Enzymes As Potential Drug Targets: Focus on Enzyme Multiplicity, Inducers and Inhibitors, and Therapeutic Modulation of 20- Hydroxyeicosatetraenoic Acid (20-HETE) Synthase and Fatty Acid ω- Hydroxylase Activities

(2013) Katheryne Edson et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Use of density functional theory in drug metabolism studies

(2013) Patrik Rydberg et al.   Expert Opinion on Drug Metabolism & Toxicology

CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data

(2013) Jing Huang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

DrugBank 4.0: shedding new light on drug metabolism

(2013) Vivian Law et al.   NUCLEIC ACIDS RESEARCH

Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges

(2012) K. Vanommeslaeghe et al.   Journal of Chemical Information and Modeling

Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing

(2012) K. Vanommeslaeghe et al.   Journal of Chemical Information and Modeling

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structure-Based Site of Metabolism Prediction for Cytochrome P450 2D6

(2011) Samuel L. C. Moors et al.   JOURNAL OF MEDICINAL CHEMISTRY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

A toolkit to assist ONIOM calculations

(2010) Peng Tao et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Inclusion of Dispersion Effects Significantly Improves Accuracy of Calculated Reaction Barriers for Cytochrome P450 Catalyzed Reactions

(2010) Richard Lonsdale et al.   Journal of Physical Chemistry Letters

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

(2009) K. Vanommeslaeghe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CYP4F2 Is a Vitamin K1 Oxidase: An Explanation for Altered Warfarin Dose in Carriers of the V433M Variant

(2009) M. G. McDonald et al.   MOLECULAR PHARMACOLOGY

Cytochrome P450 omega hydroxylase (CYP4) function in fatty acid metabolism and metabolic diseases

(2008) James P. Hardwick   BIOCHEMICAL PHARMACOLOGY

Mechanism and Role of Covalent Heme Binding in the CYP4 Family of P450 Enzymes and the Mammalian Peroxidases

(2008) Paul R. Ortiz de Montellano   DRUG METABOLISM REVIEWS