The Catalytic Mechanism of the Marine-Derived Macrocyclase PatGmac

Establishing the Catalytic Mechanism of Human Pancreatic α-Amylase with QM/MM Methods

(2015) Gaspar P. Pinto et al.   Journal of Chemical Theory and Computation

Enzymatic Flexibility and Reaction Rate: A QM/MM Study of HIV-1 Protease

(2015) António J. M. Ribeiro et al.   ACS Catalysis

Peptide Macrocyclization Catalyzed by a Prolyl Oligopeptidase Involved in α-Amanitin Biosynthesis

(2014) Hong Luo et al.   CHEMISTRY & BIOLOGY

QM/MM Modelling of Drug-Metabolizing Enzymes

(2014) Richard Lonsdale et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

How proteins bind macrocycles

(2014) Elizabeth A Villar et al.   Nature Chemical Biology

Butelase 1 is an Asx-specific ligase enabling peptide macrocyclization and synthesis

(2014) Giang K T Nguyen et al.   Nature Chemical Biology

Reaction Mechanism of Human Renin Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations

(2014) Ana R. Calixto et al.   ACS Catalysis

Reaction Pathway and Free Energy Profile for Papain-Catalyzed Hydrolysis of N-Acetyl-Phe-Gly 4-Nitroanilide

(2013) Donghui Wei et al.   BIOCHEMISTRY

Macrocyclic Drugs and Clinical Candidates: What Can Medicinal Chemists Learn from Their Properties?

(2013) Fabrizio Giordanetto et al.   JOURNAL OF MEDICINAL CHEMISTRY

A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) Study on Ornithine Cyclodeaminase (OCD): A Tale of Two Iminiums

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Ribosomally synthesized and post-translationally modified peptide natural products: overview and recommendations for a universal nomenclature

(2012) Paul G. Arnison et al.   NATURAL PRODUCT REPORTS

The mechanism of patellamide macrocyclization revealed by the characterization of the PatG macrocyclase domain

(2012) Jesko Koehnke et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

The catalytic mechanism of mouse renin studied with QM/MM calculations

(2012) Natércia F. Brás et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Various mechanisms in cyclopeptide production from precursors synthesized independently of non-ribosomal peptide synthetases

(2011) W. Xu et al.   ACTA BIOCHIMICA ET BIOPHYSICA SINICA

Sortase A-catalyzed peptide cyclization for the synthesis of macrocyclic peptides and glycopeptides

(2011) Zhimeng Wu et al.   CHEMICAL COMMUNICATIONS

Microbial diversity of biofilm communities in microniches associated with the didemnid ascidian Lissoclinum patella

(2011) Lars Behrendt et al.   ISME Journal

Contemporary strategies for peptide macrocyclization

(2011) Christopher J. White et al.   Nature Chemistry

Azole-Based Cyclic Peptides from the Sea Squirt Lissoclinum Patella: Old Scaffolds, New Avenues

(2010) Wael E. Houssen et al.   CHEMBIOCHEM

Applications and validations of the Minnesota density functionals

(2010) Yan Zhao et al.   CHEMICAL PHYSICS LETTERS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Atomistic details of the Catalytic Mechanism of Fe(III)−Zn(II) Purple Acid Phosphatase

(2010) Marta E. Alberto et al.   Journal of Chemical Theory and Computation

Circular Logic: Nonribosomal Peptide-like Macrocyclization with a Ribosomal Peptide Catalyst

(2010) John A. McIntosh et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Using Marine Natural Products to Discover a Protease that Catalyzes Peptide Macrocyclization of Diverse Substrates

(2009) Jaeheon Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

(2009) Y. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The exploration of macrocycles for drug discovery — an underexploited structural class

(2008) Edward M. Driggers et al.   NATURE REVIEWS DRUG DISCOVERY