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Title: Accurate de novo design of membrane-traversing macrocycles

Journal Article · · Cell

Research Organization:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Organization:
DOE - Office Of Science; OTHER
OSTI ID:
1900978
Journal Information:
Cell, Vol. 185, Issue (19)
Country of Publication:
United States
Language:
ENGLISH

References (46)

The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design journal May 2017
Accurate de novo design of hyperstable constrained peptides journal September 2016
Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products journal May 2015
A kinematic view of loop closure journal January 2004
NMRPipe: A multidimensional spectral processing system based on UNIX pipes journal November 1995
High throughput artificial membrane permeability assay for blood–brain barrier journal March 2003
Coot model-building tools for molecular graphics journal November 2004
RosettaScripts: A Scripting Language Interface to the Rosetta Macromolecular Modeling Suite journal June 2011
Design and Development of a Cyclic Decapeptide Scaffold with Suitable Properties for Bioavailability and Oral Exposure journal May 2016
Direct Evidence for CH···π Interaction Mediated Stabilization of Pro-cisPro Bond in Peptides with Pro-Pro-Aromatic motifs journal March 2012
Nmr studies of the rates of proline cis - trans isomerization in oligopeptides: RATES OF CIS - TRANS ISOMERIZATION journal December 1981
Torsion angle dynamics for NMR structure calculation with the new program Dyana journal October 1997
Protein NMR Structure Determination with Automated NOE Assignment Using the New Software CANDID and the Torsion Angle Dynamics Algorithm DYANA journal May 2002
Cell-Permeable Cyclic Peptides from Synthetic Libraries Inspired by Natural Products journal January 2015
Cyclic Penta- and Hexaleucine Peptides without N-Methylation Are Orally Absorbed journal August 2014
Comprehensive computational design of ordered peptide macrocycles journal December 2017
Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites journal June 2021
ShelXle : a Qt graphical user interface for SHELXL journal November 2011
XDS journal January 2010
Physicochemical High Throughput Screening:  Parallel Artificial Membrane Permeation Assay in the Description of Passive Absorption Processes journal March 1998
NMRFAM-SPARKY: enhanced software for biomolecular NMR spectroscopy journal December 2014
Sub-angstrom accuracy in protein loop reconstruction by robotics-inspired conformational sampling journal August 2009
cis ‐Peptide Bonds: A Key for Intestinal Permeability of Peptides? journal September 2015
Data Structures for Statistical Computing in Python conference January 2010
Computationally designed peptide macrocycle inhibitors of New Delhi metallo-β-lactamase 1 journal March 2021
Trends in peptide drug discovery journal February 2021
Orally Absorbed Cyclic Peptides journal May 2017
The Effect of Multiple N-Methylation on Intestinal Permeability of Cyclic Hexapeptides journal March 2011
Simultaneous Optimization of Biomolecular Energy Functions on Features from Small Molecules and Macromolecules journal November 2016
Neue Methoden und Designprinzipien für zellgängige Peptide journal August 2018
Nonclassical Size Dependence of Permeation Defines Bounds for Passive Adsorption of Large Drug Molecules journal January 2017
Optimizing PK properties of cyclic peptides: the effect of side chain substitutions on permeability and clearance journal January 2012
Incorporation of Noncanonical Amino Acids into Rosetta and Use in Computational Protein-Peptide Interface Design journal March 2012
Conformational Flexibility, Internal Hydrogen Bonding, and Passive Membrane Permeability:  Successful in Silico Prediction of the Relative Permeabilities of Cyclic Peptides journal October 2006
Accelerated Caco-2 cell permeability model for drug discovery journal November 2013
SHELXT – Integrated space-group and crystal-structure determination journal January 2015
Crystal structure refinement with SHELXL journal January 2015
PDBStat: a universal restraint converter and restraint analysis software package for protein NMR journal July 2013
Limits on Variations in Protein Backbone Dynamics from Precise Measurements of Scalar Couplings journal August 2007
Rational design and synthesis of an orally bioavailable peptide guided by NMR amide temperature coefficients journal November 2014
Exploring experimental and computational markers of cyclic peptides: Charting islands of permeability journal June 2015
Conformational Flexibility Is a Determinant of Permeability for Cyclosporin journal February 2018
seaborn: statistical data visualization journal April 2021
On-resin N-methylation of cyclic peptides for discovery of orally bioavailable scaffolds journal September 2011
Use of TLS parameters to model anisotropic displacements in macromolecular refinement journal January 2001
NMR structure calculation for all small molecule ligands and non-standard residues from the PDB Chemical Component Dictionary journal June 2015