Data-driven equation for drug–membrane permeability across drugs and membranes

The Martini Model in Materials Science

(2021) Riccardo Alessandri et al.   ADVANCED MATERIALS

Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeations

(2020) Christian Hoffmann et al.   Scientific Data

AI Feynman: A physics-inspired method for symbolic regression

(2020) Silviu-Marian Udrescu et al.   Science Advances

Regulating lipid composition rationalizes acyl-tail saturation homeostasis in ectotherms

(2020) Martin Girard et al.   BIOPHYSICAL JOURNAL

Array programming with NumPy

(2020) Charles R. Harris et al.   NATURE

Computational compound screening of biomolecules and soft materials by molecular simulations

(2020) Tristan Bereau   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Drug–Membrane Permeability across Chemical Space

(2019) Roberto Menichetti et al.   ACS Central Science

Revisiting the Meyer-Overton rule for drug-membrane permeabilities

(2019) Roberto Menichetti et al.   MOLECULAR PHYSICS

Predicting the Time of Entry of Nanoparticles in Lipid Membranes

(2019) Changjiang Liu et al.   ACS Nano

Dynamic Protonation Dramatically Affects the Membrane Permeability of Drug-like Molecules

(2019) Zhi Yue et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Resolution limit of data-driven coarse-grained models spanning chemical space

(2019) Kiran H. Kanekal et al.   JOURNAL OF CHEMICAL PHYSICS

Permeability of membranes in the liquid ordered and liquid disordered phases

(2019) An Ghysels et al.   Nature Communications

SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates

(2018) Runhai Ouyang et al.   PHYSICAL REVIEW MATERIALS

Regimes of Complex Lipid Bilayer Phases Induced by Cholesterol Concentration in MD Simulation

(2018) George A. Pantelopulos et al.   BIOPHYSICAL JOURNAL

In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force

(2017) Roberto Menichetti et al.   JOURNAL OF CHEMICAL PHYSICS

Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems

(2017) Brian K. Radak et al.   Journal of Chemical Theory and Computation

Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds

(2016) Christopher T. Lee et al.   Journal of Chemical Information and Modeling

Predicting Passive Permeability of Drug-like Molecules from Chemical Structure: Where Are We?

(2016) F. Broccatelli et al.   MOLECULAR PHARMACEUTICS

Discovering governing equations from data by sparse identification of nonlinear dynamical systems

(2016) Steven L. Brunton et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

A Method to Predict Blood-Brain Barrier Permeability of Drug-Like Compounds Using Molecular Dynamics Simulations

(2014) Timothy S. Carpenter et al.   BIOPHYSICAL JOURNAL

How drugs get into cells: tested and testable predictions to help discriminate between transporter-mediated uptake and lipoidal bilayer diffusion

(2014) Douglas B. Kell et al.   Frontiers in Pharmacology

Perspective on the Martini model

(2013) Siewert J. Marrink et al.   CHEMICAL SOCIETY REVIEWS

Predictions of Phase Separation in Three-Component Lipid Membranes by the MARTINI Force Field

(2013) Ryan S. Davis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The significance of acid/base properties in drug discovery

(2012) David T. Manallack et al.   CHEMICAL SOCIETY REVIEWS

Comparison of Ternary Bilayer Mixtures with Asymmetric or Symmetric Unsaturated Phosphatidylcholine Lipids by Coarse Grained Molecular Dynamics Simulations

(2012) C. Rosetti et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular View of Phase Coexistence in Lipid Monolayers

(2012) Svetlana Baoukina et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comparison of Nine Programs Predicting pKaValues of Pharmaceutical Substances

(2009) Chenzhong Liao et al.   Journal of Chemical Information and Modeling

Distilling Free-Form Natural Laws from Experimental Data

(2009) Michael Schmidt et al.   SCIENCE