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

Biophysical journal, 2014-08, Vol.107 (3), p.630-641

2014

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Computational Lipidomics of the Neuronal Plasma Membrane

Biophysical journal, 2017-11, Vol.113 (10), p.2271-2280

2017

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Development of a CNS-permeable reactivator for nerve agent exposure: an iterative, multi-disciplinary approach

Scientific reports, 2021-07, Vol.11 (1), p.15567-16, Article 15567

2021

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An Electrostatic Funnel in the GABA-Binding Pathway

PLoS computational biology, 2016-04, Vol.12 (4), p.e1004831-e1004831

2016

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Pharmacological characterization of the neurotrophic sesquiterpene jiadifenolide reveals a non-convulsant signature and potential for progression in neurodegenerative disease studies

Biochemical pharmacology, 2018-09, Vol.155, p.61-70

2018

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Re-directing bacterial microcompartment systems to enhance recombinant expression of lysis protein E from bacteriophage ϕX174 in Escherichia coli

Microbial cell factories, 2017-04, Vol.16 (1), p.71-71, Article 71

2017

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Advances in Computational Approaches for Estimating Passive Permeability in Drug Discovery

Membranes (Basel), 2023-10, Vol.13 (11), p.851

2023

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Simulations of Asymmetric Membranes Illustrate Cooperative Leaflet Coupling and Lipid Adaptability

Frontiers in cell and developmental biology, 2020-07, Vol.8, p.575-575

2020

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The Free Energy of Small Solute Permeation through the Escherichia coli Outer Membrane Has a Distinctly Asymmetric Profile

The journal of physical chemistry letters, 2016-09, Vol.7 (17), p.3446-3451

2016

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Biophysical Characterization of Membrane Proteins Embedded in Nanodiscs Using Fluorescence Correlation Spectroscopy

Membranes (Basel), 2022-03, Vol.12 (4), p.392

2022

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Membrane lipids drive formation of KRAS4b-RAF1 RBDCRD nanoclusters on the membrane

Communications biology, 2024-02, Vol.7 (1), p.242-242, Article 242

2024

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Author Correction: Membrane lipids drive formation of KRAS4b-RAF1 RBDCRD nanoclusters on the membrane

Communications biology, 2024-04, Vol.7 (1), p.445-445, Article 445

2024

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

The journal of physical chemistry. B, 2017-05, Vol.121 (20), p.5228-5237

2017

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Complex, convoluted, yet consistent: Protein-induced membrane remodeling around GPCRs

Biophysical journal, 2023-02, Vol.122 (3), p.449a-449a

2023

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Capturing Biologically Complex Tissue-Specific Membranes at Different Levels of Compositional Complexity

The journal of physical chemistry. B, 2020-09, Vol.124 (36), p.7819-7829

2020

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GABAA receptor target of tetramethylenedisulfotetramine

Proceedings of the National Academy of Sciences - PNAS, 2014-06, Vol.111 (23), p.8607-8612

2014

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MemSurfer: A Tool for Robust Computation and Characterization of Curved Membranes

Journal of chemical theory and computation, 2019-11, Vol.15 (11), p.6411-6421

2019

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

Journal of chemical theory and computation, 2018-11, Vol.14 (11), p.6050-6062

2018

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Molecular Dynamics Simulations Reveal the Conformational Flexibility of Lipid II and Its Loose Association with the Defensin Plectasin in the Staphylococcus aureus Membrane

Biochemistry (Easton), 2016-06, Vol.55 (23), p.3303-3314

2016

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Building complex membranes with Martini 3

Methods in enzymology, 2024, Vol.701, p.237

2024

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Predicting membrane orientational states of RAS and RAS-RAF based on the lipid environment using deep learning

Biophysical journal, 2023-02, Vol.122 (3), p.506a-506a

2023

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The confluence of machine learning and multiscale simulations

Current opinion in structural biology, 2023-06, Vol.80 (C), p.102569-102569, Article 102569

2023

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Encapsulin carrier proteins for enhanced expression of antimicrobial peptides

Biotechnology and bioengineering, 2020-03, Vol.117 (3), p.603-613

2020

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Generating Protein Structures for Pathway Discovery Using Deep Learning

Journal of chemical theory and computation, 2024-10, Vol.20 (20), p.8795-8806

2024

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Martini 3 Coarse-Grained Force Field for Cholesterol

Journal of chemical theory and computation, 2023-10, Vol.19 (20), p.7387-7404

2023

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

Computational Lipidomics of the Neuronal Plasma Membrane

Development of a CNS-permeable reactivator for nerve agent exposure: an iterative, multi-disciplinary approach

An Electrostatic Funnel in the GABA-Binding Pathway

Pharmacological characterization of the neurotrophic sesquiterpene jiadifenolide reveals a non-convulsant signature and potential for progression in neurodegenerative disease studies

Re-directing bacterial microcompartment systems to enhance recombinant expression of lysis protein E from bacteriophage ϕX174 in Escherichia coli

Advances in Computational Approaches for Estimating Passive Permeability in Drug Discovery

Simulations of Asymmetric Membranes Illustrate Cooperative Leaflet Coupling and Lipid Adaptability

The Free Energy of Small Solute Permeation through the Escherichia coli Outer Membrane Has a Distinctly Asymmetric Profile

Biophysical Characterization of Membrane Proteins Embedded in Nanodiscs Using Fluorescence Correlation Spectroscopy

Membrane lipids drive formation of KRAS4b-RAF1 RBDCRD nanoclusters on the membrane

Author Correction: Membrane lipids drive formation of KRAS4b-RAF1 RBDCRD nanoclusters on the membrane

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

Complex, convoluted, yet consistent: Protein-induced membrane remodeling around GPCRs

Capturing Biologically Complex Tissue-Specific Membranes at Different Levels of Compositional Complexity

GABAA receptor target of tetramethylenedisulfotetramine

MemSurfer: A Tool for Robust Computation and Characterization of Curved Membranes

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

Molecular Dynamics Simulations Reveal the Conformational Flexibility of Lipid II and Its Loose Association with the Defensin Plectasin in the Staphylococcus aureus Membrane

Building complex membranes with Martini 3

Predicting membrane orientational states of RAS and RAS-RAF based on the lipid environment using deep learning

The confluence of machine learning and multiscale simulations

Encapsulin carrier proteins for enhanced expression of antimicrobial peptides

Generating Protein Structures for Pathway Discovery Using Deep Learning

Martini 3 Coarse-Grained Force Field for Cholesterol

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