Advances in optimizing enzyme electrostatic preorganization

Heterogeneous Intramolecular Electric Field as a Descriptor of Diels–Alder Reactivity

(2021) Matthew R. Hennefarth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?

(2020) Richard T. Bradshaw et al.   Journal of Chemical Information and Modeling

Bottom-Up Nonempirical Approach To Reducing Search Space in Enzyme Design Guided by Catalytic Fields

(2020) Wiktor Beker et al.   Journal of Chemical Theory and Computation

A Preorganized Electric Field Leads to Minimal Geometrical Reorientation in the Catalytic Reaction of Ketosteroid Isomerase

(2020) Yufan Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Direct Look at the Electric Field in Ketosteroid Isomerase and its Variants

(2020) Matthew Raymond Hennefarth et al.   ACS Catalysis

Charge Density in Enzyme Active Site as a Descriptor of Electrostatic Preorganization

(2019) Jack Fuller et al.   Journal of Chemical Information and Modeling

Fluctuations of Electric Fields in the Active Site of the Enzyme Ketosteroid Isomerase

(2019) Valerie Vaissier Welborn et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations

(2019) Robert C. Harris et al.   Journal of Chemical Information and Modeling

Globally Optimal Catalytic Fields – Inverse Design of Abstract Embeddings for Maximum Reaction Rate Acceleration

(2018) Mark Dittner et al.   Journal of Chemical Theory and Computation

Elucidating the Roles of Electric Fields in Catalysis: A Perspective

(2018) Fanglin Che et al.   ACS Catalysis

Enzymatic assembly of carbon–carbon bonds via iron-catalysed sp3 C–H functionalization

(2018) Ruijie K. Zhang et al.   NATURE

Selective C H bond functionalization with engineered heme proteins: new tools to generate complexity

(2018) Ruijie K Zhang et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Proton Network Flexibility Enables Robustness and Large Electric Fields in the Ketosteroid Isomerase Active Site

(2017) Lu Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

External electric field control: driving the reactivity of metal-free azide–alkyne click reactions

(2017) Kalishankar Bhattacharyya et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantified electrostatic preorganization in enzymes using the geometry of the electron charge density

(2017) Amanda Morgenstern et al.   Chemical Science

Computational Optimization of Electric Fields for Improving Catalysis of a Designed Kemp Eliminase

(2017) Valerie Vaissier et al.   ACS Catalysis

Histone Deacetylase 8: Characterization of Physiological Divalent Metal Catalysis

(2016) Michael R. Nechay et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electrostatic catalysis of a Diels–Alder reaction

(2016) Albert C. Aragonès et al.   NATURE

Oriented electric fields as future smart reagents in chemistry

(2016) Sason Shaik et al.   Nature Chemistry

CHARMM36m: an improved force field for folded and intrinsically disordered proteins

(2016) Jing Huang et al.   NATURE METHODS

Constant-pH Hybrid Nonequilibrium Molecular Dynamics–Monte Carlo Simulation Method

(2015) Yunjie Chen et al.   Journal of Chemical Theory and Computation

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

Extreme electric fields power catalysis in the active site of ketosteroid isomerase

(2014) Stephen D. Fried et al.   SCIENCE

Precision is essential for efficient catalysis in an evolved Kemp eliminase

(2013) Rebecca Blomberg et al.   NATURE

Constant pH molecular dynamics of proteins in explicit solvent with proton tautomerism

(2013) Garrett B. Goh et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Discrete Molecular Dynamics: An Efficient And Versatile Simulation Method For Fine Protein Characterization

(2012) David Shirvanyants et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Iterative approach to computational enzyme design

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

The Moderately Efficient Enzyme: Evolutionary and Physicochemical Trends Shaping Enzyme Parameters

(2011) Arren Bar-Even et al.   BIOCHEMISTRY

Discrete molecular dynamics

(2011) Elizabeth A. Proctor et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Oriented Electric Fields Accelerate Diels–Alder Reactions and Control theendo/exoSelectivity

(2010) Rinat Meir et al.   CHEMPHYSCHEM

Current Status of the AMOEBA Polarizable Force Field

(2010) Jay W. Ponder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ketosteroid isomerase provides further support for the idea that enzymes work by electrostatic preorganization

(2010) S. C. L. Kamerlin et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA