Influence of water and enzyme SpnF on the dynamics and energetics of the ambimodal [6+4]/[4+2] cycloaddition

Computational Insights into an Enzyme-Catalyzed [4+2] Cycloaddition

(2017) Yiying Zheng et al.   JOURNAL OF ORGANIC CHEMISTRY

Mechanisms and Origins of Periselectivity of the Ambimodal [6 + 4] Cycloadditions of Tropone to Dimethylfulvene

(2017) Peiyuan Yu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantifying Possible Routes for SpnF-Catalyzed Formal Diels–Alder Cycloaddition

(2017) Michael G. Medvedev et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Investigation of the mechanism of the SpnF-catalyzed [4+2]-cycloaddition reaction in the biosynthesis of spinosyn A

(2017) Byung-sun Jeon et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Natural [4 + 2]-Cyclases

(2016) Byung-sun Jeon et al.   CHEMICAL REVIEWS

Recent advances of Diels–Alderases involved in natural product biosynthesis

(2016) Atsushi Minami et al.   JOURNAL OF ANTIBIOTICS

The Catalytic Mechanism of a Natural Diels–Alderase Revealed in Molecular Detail

(2016) Matthew J. Byrne et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamics and the Regiochemistry of Nitration of Toluene

(2016) Yexenia Nieves-Quinones et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular Dynamics of Dimethyldioxirane C–H Oxidation

(2016) Zhongyue Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamically Complex [6+4] and [4+2] Cycloadditions in the Biosynthesis of Spinosyn A

(2016) Ashay Patel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

QM/MM free energy simulations: recent progress and challenges

(2016) Xiya Lu et al.   MOLECULAR SIMULATION

QM/MM Protocol for Direct Molecular Dynamics of Chemical Reactions in Solution: The Water-Accelerated Diels–Alder Reaction

(2015) Zhongyue Yang et al.   Journal of Chemical Theory and Computation

Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions

(2015) Gui-Juan Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Transannular [6 + 4] and Ambimodal Cycloaddition in the Biosynthesis of Heronamide A

(2015) Peiyuan Yu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The structure of SpnF, a standalone enzyme that catalyzes [4 + 2] cycloaddition

(2015) Christopher D Fage et al.   Nature Chemical Biology

Origins of stereoselectivity in evolved ketoreductases

(2015) Elizabeth L. Noey et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Computational Study of a Model System of Enzyme-Mediated [4+2] Cycloaddition Reaction

(2015) Evgeniy G. Gordeev et al.   PLoS One

The Importance of Ensemble Averaging in Enzyme Kinetics

(2014) Laura Masgrau et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

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

Dynamics, transition states, and timing of bond formation in Diels-Alder reactions

(2012) K. Black et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Enzyme-catalysed [4+2] cycloaddition is a key step in the biosynthesis of spinosyn A

(2011) Hak Joong Kim et al.   NATURE

QM/MM Methods for Biomolecular Systems

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

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A potential energy surface bifurcation in terpene biosynthesis

(2009) Young J. Hong et al.   Nature Chemistry

Bifurcations on Potential Energy Surfaces of Organic Reactions

(2008) Daniel H. Ess et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Classical trajectory simulations of post-transition state dynamics

(2008) Upakarasamy Lourderaj et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY