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

Structural features and dynamic investigations of the membrane-bound cytochrome P450 17A1

(2015) Ying-Lu Cui et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Investigation of ligand selectivity in CYP3A7 by molecular dynamics simulations

(2015) Jing-Rong Fan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structure, dynamics, and function of the monooxygenase P450 BM-3: insights from computer simulations studies

(2015) Danilo Roccatano   JOURNAL OF PHYSICS-CONDENSED MATTER

Enzymatic hydroxylation of an unactivated methylene C–H bond guided by molecular dynamics simulations

(2015) Alison R. H. Narayan et al.   Nature Chemistry

Structural, Functional, and Spectroscopic Characterization of the Substrate Scope of the Novel Nitrating Cytochrome P450 TxtE

(2014) Sheel C. Dodani et al.   CHEMBIOCHEM

Uncovering rare NADH-preferring ketol-acid reductoisomerases

(2014) S. Brinkmann-Chen et al.   METABOLIC ENGINEERING

Evaluation of Influence of Single Nucleotide Polymorphisms in Cytochrome P450 2B6 on Substrate Recognition Using Computational Docking and Molecular Dynamics Simulation

(2014) Kana Kobayashi et al.   PLoS One

Molecular dynamics of the P450cam-Pdx complex reveals complex stability and novel interface contacts

(2014) Scott A. Hollingsworth et al.   PROTEIN SCIENCE

Engineering of Flexible Loops in Enzymes

(2014) Bettina M. Nestl et al.   ACS Catalysis

Structural analysis of HmtT and HmtN involved in the tailoring steps of himastatin biosynthesis

(2013) Huaidong Zhang et al.   FEBS LETTERS

Structural Basis for the Mutation-Induced Dysfunction of Human CYP2J2: A Computational Study

(2013) Shan Cong et al.   Journal of Chemical Information and Modeling

Molecular Dynamic Investigations of the Mutational Effects on Structural Characteristics and Tunnel Geometry in CYP17A1

(2013) Ying-Lu Cui et al.   Journal of Chemical Information and Modeling

Structural Insights into the Mechanism for Recognizing Substrate of the Cytochrome P450 Enzyme TxtE

(2013) Feng Yu et al.   PLoS One

Coupled Flexibility Change in Cytochrome P450cam Substrate Binding Determined by Neutron Scattering, NMR, and Molecular Dynamics Simulation

(2012) Yinglong Miao et al.   BIOPHYSICAL JOURNAL

Dynamics and Hydration of the Active Sites of Mammalian Cytochromes P450 Probed by Molecular Dynamics Simulations

(2012) Tereza Hendrychova et al.   CURRENT DRUG METABOLISM

Low-temperature molecular dynamics simulations of horse heart cytochrome c and comparison with inelastic neutron scattering data

(2012) Wojciech Pulawski et al.   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

Substrate Recognition by the Multifunctional Cytochrome P450 MycG in Mycinamicin Hydroxylation and Epoxidation Reactions

(2012) Shengying Li et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Diversity of P450 enzymes in the biosynthesis of natural products

(2012) Larissa M. Podust et al.   NATURAL PRODUCT REPORTS

Cytochrome P450–catalyzed L-tryptophan nitration in thaxtomin phytotoxin biosynthesis

(2012) Sarah M Barry et al.   Nature Chemical Biology

P450BM3(CYP102A1): connecting the dots

(2011) Christopher J. C. Whitehouse et al.   CHEMICAL SOCIETY REVIEWS

Protein nitrotryptophan: Formation, significance and identification

(2011) Tal Nuriel et al.   Journal of Proteomics

Conformational Plasticity and Structure/Function Relationships in Cytochromes P450

(2010) Thomas C. Pochapsky et al.   ANTIOXIDANTS & REDOX SIGNALING

Flexibility of human cytochrome P450 enzymes: Molecular dynamics and spectroscopy reveal important function-related variations

(2010) Tereza Hendrychová et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Structure of Cytochrome P450 PimD Suggests Epoxidation of the Polyene Macrolide Pimaricin Occurs via a Hydroperoxoferric Intermediate

(2010) Petrea M. Kells et al.   CHEMISTRY & BIOLOGY

Enhanced Modeling via Network Theory: Adaptive Sampling of Markov State Models

(2010) Gregory R. Bowman et al.   Journal of Chemical Theory and Computation

Mechanism of the decrease in catalytic activity of human cytochrome P450 2C9 polymorphic variants investigated by computational analysis

(2010) Eri Sano et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Nitroaromatic Compounds, from Synthesis to Biodegradation

(2010) K.-S. Ju et al.   MICROBIOLOGY AND MOLECULAR BIOLOGY REVIEWS

Effect of Conformational Dynamics on Substrate Recognition and Specificity as Probed by the Introduction of ade NovoDisulfide Bond into Cytochrome P450 2B1

(2009) Haoming Zhang et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Protein Dynamism and Evolvability

(2009) N. Tokuriki et al.   SCIENCE