Quantum Chemistry as a Tool in Asymmetric Biocatalysis: Limonene Epoxide Hydrolase Test Case

Determinants of Reactivity and Selectivity in Soluble Epoxide Hydrolase from Quantum Mechanics/Molecular Mechanics Modeling

(2012) Richard Lonsdale et al.   BIOCHEMISTRY

Mechanism for N2O Generation in Bacterial Nitric Oxide Reductase: A Quantum Chemical Study

(2012) Margareta R. A. Blomberg et al.   BIOCHEMISTRY

N–O bond cleavage mechanism(s) in nitrous oxide reductase

(2012) Mehmed Z. Ertem et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

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

Engineering the third wave of biocatalysis

(2012) U. T. Bornscheuer et al.   NATURE

“Lethal Synthesis” of Fluorocitrate by Citrate Synthase Explained through QM/MM Modeling

(2011) Marc W. van der Kamp et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

QM/MM study of the mechanism of enzymatic limonene 1,2-epoxide hydrolysis

(2011) Q.Q. Hou et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Towards Quantitative Computer-Aided Studies of Enzymatic Enantioselectivity: The Case ofCandida antarcticaLipase A

(2011) Maria P. Frushicheva et al.   CHEMBIOCHEM

Integrating In Silico and In vitro Approaches to Dissect the Stereoselectivity of Bacillus subtilis Lipase A toward Ketoprofen Vinyl Ester

(2011) Zhong Ni et al.   Chemical Biology & Drug Design

Quantum Mechanical Investigations of Organocatalysis: Mechanisms, Reactivities, and Selectivities

(2011) Paul Ha-Yeon Cheong et al.   CHEMICAL REVIEWS

Quantum Chemical Modeling of Enzymatic Reactions: The Case of Decarboxylation

(2011) Rong-Zhen Liao et al.   Journal of Chemical Theory and Computation

Direct Hydride Shift Mechanism and Stereoselectivity of P450nor Confirmed by QM/MM Calculations

(2011) Balázs Krámos et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Proposal for Mitochondrial Processing Peptidase Catalytic Mechanism

(2011) Orazio Amata et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalytic Mechanism of Cytochrome P450 for 5′-Hydroxylation of Nicotine: Fundamental Reaction Pathways and Stereoselectivity

(2011) Dongmei Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The quantum chemical cluster approach for modeling enzyme reactions

(2011) Per E.M. Siegbahn et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Laboratory Evolution of Stereoselective Enzymes: A Prolific Source of Catalysts for Asymmetric Reactions

(2010) Manfred T. Reetz   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

C—H Bond Activation in Transition Metal Species from a Computational Perspective

(2010) David Balcells et al.   CHEMICAL REVIEWS

Phosphate Mono- and Diesterase Activities of the Trinuclear Zinc Enzyme Nuclease P1—Insights from Quantum Chemical Calculations

(2010) Rong-Zhen Liao et al.   INORGANIC CHEMISTRY

Investigations of enzyme-catalysed reactions with combined quantum mechanics/molecular mechanics (QM/MM) methods

(2010) Kara E. Ranaghan et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Manipulating the Stereoselectivity of Limonene Epoxide Hydrolase by Directed Evolution Based on Iterative Saturation Mutagenesis

(2010) Huabao Zheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Regulation of global genome nucleotide excision repair by SIRT1 through xeroderma pigmentosum C

(2010) M. Ming et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Biocatalytic Asymmetric Synthesis of Chiral Amines from Ketones Applied to Sitagliptin Manufacture

(2010) C. K. Savile et al.   SCIENCE

QM/MM Methods for Biomolecular Systems

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

Computational tools for designing and engineering biocatalysts

(2009) Jiri Damborsky et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Recent developments of the quantum chemical cluster approach for modeling enzyme reactions

(2009) Per E. M. Siegbahn et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Direct Epoxidation inCandida antarcticaLipase B Studied by Experiment and Theory

(2008) Maria Svedendahl et al.   CHEMBIOCHEM

Influence of δ-Functional Groups on the Enantiorecognition of Secondary Alcohols byCandida antarcticaLipase B

(2008) Jonas Nyhlén et al.   CHEMBIOCHEM

Quantum Chemical Modeling of the Dehalogenation Reaction of Haloalcohol Dehalogenase

(2008) Kathrin H. Hopmann et al.   Journal of Chemical Theory and Computation

Atomistic Insights into the Inhibition of Cysteine Proteases: First QM/MM Calculations Clarifying the Stereoselectivity of Epoxide-Based Inhibitors

(2008) Milena Mladenovic et al.   JOURNAL OF PHYSICAL CHEMISTRY B