Large-Scale Membrane Permeability Prediction of Cyclic Peptides Crossing a Lipid Bilayer Based on Enhanced Sampling Molecular Dynamics Simulations

Solution conformations explain the chameleonic behaviour of macrocyclic drugs

(2020) Emma Danelius et al.   CHEMISTRY-A EUROPEAN JOURNAL

Drug‐like properties in macrocycles above MW 1000: Backbone rigidity vs. side‐chain lipophilicity

(2020) Akihiro Furukawa et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Understanding Cell Penetration of Cyclic Peptides

(2019) Patrick G. Dougherty et al.   CHEMICAL REVIEWS

Conformation and Permeability: Cyclic Hexapeptide Diastereomers

(2019) Satoshi Ono et al.   Journal of Chemical Information and Modeling

Molecular transport through membranes: Accurate permeability coefficients from multidimensional potentials of mean force and local diffusion constants

(2018) Rui Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5

(2018) Matteo Rossi Sebastiano et al.   JOURNAL OF MEDICINAL CHEMISTRY

Conformational Flexibility Is a Determinant of Permeability for Cyclosporin

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

Improving the Cell Permeability of Polar Cyclic Peptides by Replacing Residues with Alkylated Amino Acids, Asparagines, and d-Amino Acids

(2018) Laura K. Buckton et al.   ORGANIC LETTERS

Calculating Kinetic Rates and Membrane Permeability from Biased Simulation

(2018) Magd Badaoui et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Rationalization of the Membrane Permeability Differences in a Series of Analogue Cyclic Decapeptides

(2018) Jagna Witek et al.   Journal of Chemical Information and Modeling

Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules

(2018) Callum J. Dickson et al.   Journal of Chemical Information and Modeling

Lipophilic Permeability Efficiency Reconciles the Opposing Roles of Lipophilicity in Membrane Permeability and Aqueous Solubility

(2018) Matthew R. Naylor et al.   JOURNAL OF MEDICINAL CHEMISTRY

Permeability of a Fluid Lipid Bilayer to Short-Chain Alcohols from First Principles

(2017) Jeffrey Comer 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

Highly Conformationally Restricted Cyclopropane Tethers with Three-Dimensional Structural Diversity Drastically Enhance the Cell Permeability of Cyclic Peptides

(2016) Kouhei Matsui et al.   CHEMISTRY-A EUROPEAN JOURNAL

Quantifying the chameleonic properties of macrocycles and other high-molecular-weight drugs

(2016) Adrian Whitty et al.   DRUG DISCOVERY TODAY

Simple Predictive Models of Passive Membrane Permeability Incorporating Size-Dependent Membrane-Water Partition

(2016) Siegfried S. F. Leung et al.   Journal of Chemical Information and Modeling

Kinetic Models of Cyclosporin A in Polar and Apolar Environments Reveal Multiple Congruent Conformational States

(2016) Jagna Witek et al.   Journal of Chemical Information and Modeling

Passive Membrane Permeability in Cyclic Peptomer Scaffolds Is Robust to Extensive Variation in Side Chain Functionality and Backbone Geometry

(2016) Akihiro Furukawa et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure–Kinetic Relationships of Passive Membrane Permeation from Multiscale Modeling

(2016) Callum J. Dickson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Subdiffusion in Membrane Permeation of Small Molecules

(2016) Christophe Chipot et al.   Scientific Reports

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

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

Passive Membrane Permeability: Beyond the Standard Solubility-Diffusion Model

(2013) Giulia Parisio et al.   Journal of Chemical Theory and Computation

Exploring the Free Energy Landscape of Solutes Embedded in Lipid Bilayers

(2013) Joakim P. M. Jämbeck et al.   Journal of Physical Chemistry Letters

Flip-Flop of Steroids in Phospholipid Bilayers: Effects of the Chemical Structure on Transbilayer Diffusion

(2012) Giulia Parisio et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY