Molecular dynamics study of taxadiene synthase catalysis

Catalytic Control in the Facile Proton Transfer in Taxadiene Synthase

(2017) Yehoshua Freud et al.   ACS Catalysis

Probing the Role of Active Site Water in the Sesquiterpene Cyclization Reaction Catalyzed by Aristolochene Synthase

(2016) Mengbin Chen et al.   BIOCHEMISTRY

Identification of amino acid networks governing catalysis in the closed complex of class I terpene synthases

(2016) Patrick Schrepfer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Quantum Mechanics/Molecular Mechanics Insights into the Enantioselectivity of the O-Acetylation of (R,S)-Propranolol Catalyzed by Candida antarctica Lipase B

(2016) Andrés M. Escorcia et al.   ACS Catalysis

Engineering of Taxadiene Synthase for Improved Selectivity and Yield of a Key Taxol Biosynthetic Intermediate

(2016) Steven Edgar et al.   ACS Synthetic Biology

Induced-Fit Mechanism in Class I Terpene Cyclases

(2014) Philipp Baer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Natural and engineered production of taxadiene with taxadiene synthase

(2014) Sameh Soliman et al.   BIOTECHNOLOGY AND BIOENGINEERING

Computational study of the enantioselectivity of the O-acetylation of (R,S)-propranolol catalyzed by Candida antarctica lipase B

(2014) Andrés M. Escorcia et al.   JOURNAL OF MOLECULAR CATALYSIS B-ENZYMATIC

Role of Two Alternate Water Networks in Compound I Formation in P450eryF

(2014) Kakali Sen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Paclitaxel: biosynthesis, production and future prospects

(2014) Susan Howat et al.   New Biotechnology

Conformational Change and Ligand Binding in the Aristolochene Synthase Catalytic Cycle

(2013) Marc W. van der Kamp et al.   BIOCHEMISTRY

Amine Oxidation Mediated by Lysine-Specific Demethylase 1: Quantum Mechanics/Molecular Mechanics Insights into Mechanism and Role of Lysine 661

(2013) Bora Karasulu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Proton Transfer Dependence on Hydrogen-Bonding of Solvent to the Water Wire: A Theoretical Study

(2012) Binh Khanh Mai et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electrostatically Guided Dynamics—The Root of Fidelity in a Promiscuous Terpene Synthase?

(2012) Dan Thomas Major et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantum Mechanical/Molecular Mechanical Study on the Mechanism of the Enzymatic Baeyer–Villiger Reaction

(2012) Iakov Polyak et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Terpenoid synthase structures: a so far incomplete view of complex catalysis

(2012) Yang Gao et al.   NATURAL PRODUCT REPORTS

Flexibility, Diversity, and Cooperativity: Pillars of Enzyme Catalysis

(2011) Gordon G. Hammes et al.   BIOCHEMISTRY

Electrostatic effects on (di)terpene synthase product outcome

(2011) Ke Zhou et al.   CHEMICAL COMMUNICATIONS

Combined docking and molecular dynamics simulations to enlighten the capacity of Pseudomonas cepacia and Candida antarctica lipases to catalyze quercetin acetylation

(2011) Bidouil Christelle et al.   JOURNAL OF BIOTECHNOLOGY

Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKaValues

(2011) Chresten R. Søndergaard et al.   Journal of Chemical Theory and Computation

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions

(2011) Mats H. M. Olsson et al.   Journal of Chemical Theory and Computation

The Taxadiene-Forming Carbocation Cascade

(2011) Young J. Hong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Substrate Conformations Set the Rate of Enzymatic Acrylation by Lipases

(2010) Per-Olof Syrén et al.   CHEMBIOCHEM

Taxadiene synthase structure and evolution of modular architecture in terpene biosynthesis

(2010) Mustafa Köksal et al.   NATURE

Quantum chemical dissection of the classic terpinyl/pinyl/bornyl/camphyl cation conundrum—the role of pyrophosphate in manipulating pathways to monoterpenes

(2010) Young J. Hong et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Production of the anticancer drug taxol in Taxus baccata suspension cultures: A review

(2010) Sonia Malik et al.   PROCESS BIOCHEMISTRY

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

QM/MM Study of the Monomeric Red Fluorescent Protein DsRed.M1

(2009) Elsa Sanchez-Garcia et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Combined QM/MM Study on the Reductive Half-Reaction of Xanthine Oxidase: Substrate Orientation and Mechanism

(2009) Sebastian Metz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modeling of solvent-dependent conformational transitions in Burkholderia cepacia lipase

(2009) Peter Trodler et al.   BMC STRUCTURAL BIOLOGY

Unearthing the roots of the terpenome

(2008) David W Christianson   CURRENT OPINION IN CHEMICAL BIOLOGY

X-ray Crystallographic Studies of Substrate Binding to Aristolochene Synthase Suggest a Metal Ion Binding Sequence for Catalysis

(2008) Ekaterina Y. Shishova et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Modeling structure and flexibility of Candida antarctica lipase B in organic solvents

(2008) Peter Trodler et al.   BMC STRUCTURAL BIOLOGY