Timothy S. Carpenter

Computational Lipidomics of the Neuronal Plasma Membrane

Helgi I. Ingólfsson, Timothy S. Carpenter, Harsh Bhatia et al. · Biophysical Journal · 2017 · 301 citations · Full text

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

Timothy S. Carpenter, Daniel Kirshner, Edmond Y. Lau et al. · Biophysical Journal · 2014 · 289 citations · Full text

Medicine, Rational Drug Design, Neuropharmacology +5

Predicting a Drug’s Membrane Permeability: A Computational Model Validated With <i>in Vitro</i> Permeability Assay Data

Brian J. Bennion, Nicholas A. Be, M. Windy McNerney et al. · The Journal of Physical Chemistry B · 2017 · 272 citations · Full text

Proteinlipid Interaction, Engineering, Permeability Prediction +23

Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field

Timothy S. Carpenter, César A. López, Chris Neale et al. · Journal of Chemical Theory and Computation · 2018 · 96 citations · Full text

Machine learning–driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins

Helgi I. Ingólfsson, Chris Neale, Timothy S. Carpenter et al. · Proceedings of the National Academy of Sciences · 2022 · 84 citations · Full text