Accurate de novo design of membrane-traversing macrocycles

Trends in peptide drug discovery

(2021) Markus Muttenthaler et al.   NATURE REVIEWS DRUG DISCOVERY

Computationally designed peptide macrocycle inhibitors of New Delhi metallo-β-lactamase 1

(2021) Vikram Khipple Mulligan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites

(2021) Parisa Hosseinzadeh et al.   Nature Communications

Conformational Flexibility Is a Determinant of Permeability for Cyclosporin

(2018) Conan K. Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design

(2017) Rebecca F. Alford et al.   Journal of Chemical Theory and Computation

Nonclassical Size Dependence of Permeation Defines Bounds for Passive Adsorption of Large Drug Molecules

(2017) Cameron R. Pye et al.   JOURNAL OF MEDICINAL CHEMISTRY

Comprehensive computational design of ordered peptide macrocycles

(2017) Parisa Hosseinzadeh et al.   SCIENCE

Design and Development of a Cyclic Decapeptide Scaffold with Suitable Properties for Bioavailability and Oral Exposure

(2016) Marianne Fouché et al.   ChemMedChem

Simultaneous Optimization of Biomolecular Energy Functions on Features from Small Molecules and Macromolecules

(2016) Hahnbeom Park et al.   Journal of Chemical Theory and Computation

Accurate de novo design of hyperstable constrained peptides

(2016) Gaurav Bhardwaj et al.   NATURE

cis-Peptide Bonds: A Key for Intestinal Permeability of Peptides? 

(2015) Udaya Kiran Marelli et al.   CHEMISTRY-A EUROPEAN JOURNAL

Exploring experimental and computational markers of cyclic peptides: Charting islands of permeability

(2015) Conan K. Wang et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

NMR structure calculation for all small molecule ligands and non-standard residues from the PDB Chemical Component Dictionary

(2015) Emel Maden Yilmaz et al.   JOURNAL OF BIOMOLECULAR NMR

Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products

(2015) Andrew T. Bockus et al.   JOURNAL OF MEDICINAL CHEMISTRY

Cell-Permeable Cyclic Peptides from Synthetic Libraries Inspired by Natural Products

(2015) William M. Hewitt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

SHELXT– Integrated space-group and crystal-structure determination

(2015) George M. Sheldrick   Acta Crystallographica A-Foundation and Advances

Crystal structure refinement withSHELXL

(2015) George M. Sheldrick   Acta Crystallographica Section C-Structural Chemistry

NMRFAM-SPARKY: enhanced software for biomolecular NMR spectroscopy

(2014) Woonghee Lee et al.   BIOINFORMATICS

Rational design and synthesis of an orally bioavailable peptide guided by NMR amide temperature coefficients

(2014) Conan K. Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Cyclic Penta- and Hexaleucine Peptides without N-Methylation Are Orally Absorbed

(2014) Timothy A. Hill et al.   ACS Medicinal Chemistry Letters

PDBStat: a universal restraint converter and restraint analysis software package for protein NMR

(2013) Roberto Tejero et al.   JOURNAL OF BIOMOLECULAR NMR

Accelerated Caco-2 cell permeability model for drug discovery

(2013) E. Sevin et al.   JOURNAL OF PHARMACOLOGICAL AND TOXICOLOGICAL METHODS

Direct Evidence for CH···π Interaction Mediated Stabilization of Pro-cisPro Bond in Peptides with Pro-Pro-Aromatic motifs

(2012) Himal K. Ganguly et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Incorporation of Noncanonical Amino Acids into Rosetta and Use in Computational Protein-Peptide Interface Design

(2012) P. Douglas Renfrew et al.   PLoS One

Optimizing PK properties of cyclic peptides: the effect of side chain substitutions on permeability and clearance

(2012) Arthur C. Rand et al.   MedChemComm

ShelXle: a Qt graphical user interface forSHELXL

(2011) Christian B. Hübschle et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

The Effect of Multiple N-Methylation on Intestinal Permeability of Cyclic Hexapeptides

(2011) Oded Ovadia et al.   MOLECULAR PHARMACEUTICS

On-resin N-methylation of cyclic peptides for discovery of orally bioavailable scaffolds

(2011) Tina R White et al.   Nature Chemical Biology

RosettaScripts: A Scripting Language Interface to the Rosetta Macromolecular Modeling Suite

(2011) Sarel J. Fleishman et al.   PLoS One

XDS

(2010) Wolfgang Kabsch   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Sub-angstrom accuracy in protein loop reconstruction by robotics-inspired conformational sampling

(2009) Daniel J Mandell et al.   NATURE METHODS