Dynamics of CYP51: implications for function and inhibitor design

Architecture of a single membrane spanning cytochrome P450 suggests constraints that orient the catalytic domain relative to a bilayer

(2014) B. C. Monk et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

VNI Cures Acute and Chronic Experimental Chagas Disease

(2013) Fernando Villalta et al.   JOURNAL OF INFECTIOUS DISEASES

Antitrypanosomal Lead Discovery: Identification of a Ligand-Efficient Inhibitor of Trypanosoma cruzi CYP51 and Parasite Growth

(2013) Grasiella Andriani et al.   JOURNAL OF MEDICINAL CHEMISTRY

Behavior of Human Cytochromes P450 on Lipid Membranes

(2013) Karel Berka et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Characterizing the Membrane-Bound State of Cytochrome P450 3A4: Structure, Depth of Insertion, and Orientation

(2013) Javier L. Baylon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure-phenotype correlations of human CYP21A2 mutations in congenital adrenal hyperplasia

(2013) S. Haider et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Probing the Transmembrane Structure and Topology of Microsomal Cytochrome-P450 by Solid-State NMR on Temperature-Resistant Bicelles

(2013) Kazutoshi Yamamoto et al.   Scientific Reports

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

Influence of the Membrane Lipophilic Environment on the Structure and on the Substrate Access/Egress Routes of the Human Aromatase Enzyme. A Computational Study

(2012) Jacopo Sgrignani et al.   Journal of Chemical Information and Modeling

CAVER 3.0: A Tool for the Analysis of Transport Pathways in Dynamic Protein Structures

(2012) Eva Chovancova et al.   PLoS Computational Biology

CYP51 structures and structure-based development of novel, pathogen-specific inhibitory scaffolds

(2012) Tatiana Y. Hargrove et al.   International Journal for Parasitology-Drugs and Drug Resistance

Active-Site Hydration and Water Diffusion in Cytochrome P450cam: A Highly Dynamic Process

(2011) Yinglong Miao et al.   BIOPHYSICAL JOURNAL

Sterol 14alpha-Demethylase (CYP51) as a Therapeutic Target for Human Trypanosomiasis and Leishmaniasis

(2011) Galina I. Lepesheva et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Substrate Preferences and Catalytic Parameters Determined by Structural Characteristics of Sterol 14α-Demethylase (CYP51) fromLeishmania infantum

(2011) Tatiana Y. Hargrove et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Structural differences between soluble and membrane bound cytochrome P450s

(2011) I.G. Denisov et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

Structural complex of sterol 14α-demethylase (CYP51) with 14α-methylenecyclopropyl-Δ7-24, 25-dihydrolanosterol

(2011) Tatiana Y. Hargrove et al.   JOURNAL OF LIPID RESEARCH

Membrane Position of Ibuprofen Agrees with Suggested Access Path Entrance to Cytochrome P450 2C9 Active Site

(2011) Karel Berka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

R.E.D. Server: a web service for deriving RESP and ESP charges and building force field libraries for new molecules and molecular fragments

(2011) Enguerran Vanquelef et al.   NUCLEIC ACIDS RESEARCH

Structure and Dynamics of the Membrane-Bound Cytochrome P450 2C9

(2011) Vlad Cojocaru et al.   PLoS Computational Biology

Structural Insights into Inhibition of Sterol 14α-Demethylase in the Human PathogenTrypanosoma cruzi

(2010) Galina I. Lepesheva et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building

(2010) François-Yves Dupradeau et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Crystal Structures of Trypanosoma brucei Sterol 14α-Demethylase and Implications for Selective Treatment of Human Infections

(2009) Galina I. Lepesheva et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Combining an Elastic Network With a Coarse-Grained Molecular Force Field: Structure, Dynamics, and Intermolecular Recognition

(2009) Xavier Periole et al.   Journal of Chemical Theory and Computation

The MARTINI Coarse-Grained Force Field: Extension to Proteins

(2008) Luca Monticelli et al.   Journal of Chemical Theory and Computation

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

GridMAT-MD: A grid-based membrane analysis tool for use with molecular dynamics

(2008) William J. Allen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CYP51: A Major Drug Target in the Cytochrome P450 Superfamily

(2008) Galina I. Lepesheva et al.   LIPIDS

PROMALS3D: a tool for multiple protein sequence and structure alignments

(2008) Jimin Pei et al.   NUCLEIC ACIDS RESEARCH

Structural rationalization of novel drug metabolizing mutants of cytochrome P450 BM3

(2007) Eva Stjernschantz et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS