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Molecular Order Affects Interfacial Water Structure and Temperature-Dependent Hydrophobic Interactions between Nonpolar Self-Assembled Monolayers

Langmuir, 2019-02, Vol.35 (6), p.2078-2088

2019

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Energy landscape for the insertion of amphiphilic nanoparticles into lipid membranes: A computational study

PloS one, 2019-01, Vol.14 (1), p.e0209492

2019

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Universal kinetic solvent effects in acid-catalyzed reactions of biomass-derived oxygenates

Energy & environmental science, 2018-01, Vol.11 (3), p.617-628

2018

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Identifying nonadditive contributions to the hydrophobicity of chemically heterogeneous surfaces via dual-loop active learning

The Journal of chemical physics, 2022-01, Vol.156 (2), p.024701-024701

2022

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Molecular simulations of lipid membrane partitioning and translocation by bacterial quorum sensing modulators

PloS one, 2021-02, Vol.16 (2), p.e0246187-e0246187

2021

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Medium-Chain Lipid Conjugation Facilitates Cell-Permeability and Bioactivity

Journal of the American Chemical Society, 2022-10, Vol.144 (40), p.18532-18544

2022

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Effect of Core Morphology on the Structural Asymmetry of Alkanethiol Monolayer-Protected Gold Nanoparticles

Journal of physical chemistry. C, 2018-11, Vol.122 (45), p.26288-26297

2018

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Random copolymers that protect proteins

Science (American Association for the Advancement of Science), 2018-03, Vol.359 (6381), p.1216-1217

2018

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Curvature-driven adsorption of cationic nanoparticles to phase boundaries in multicomponent lipid bilayers

Nanoscale, 2019-02, Vol.11 (6), p.2767-2778

2019

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Structural features of interfacial water predict the hydrophobicity of chemically heterogeneous surfaces

Chemical science (Cambridge), 2023-02, Vol.14 (5), p.138-1319

2023

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Ligand-Mediated Short-Range Attraction Drives Aggregation of Charged Monolayer-Protected Gold Nanoparticles

Langmuir, 2013-07, Vol.29 (28), p.8788-8798

2013

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Rational Design of Mixed Solvent Systems for Acid-Catalyzed Biomass Conversion Processes Using a Combined Experimental, Molecular Dynamics and Machine Learning Approach

Topics in catalysis, 2020-08, Vol.63 (7-8), p.649-663

2020

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Structurally detailed coarse-grained model for Sec-facilitated co-translational protein translocation and membrane integration

PLoS computational biology, 2017-03, Vol.13 (3), p.e1005427-e1005427

2017

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Solvent Selection for the Separation of Lignin-Derived Monomers Using the Conductor-like Screening Model for Real Solvents

Industrial & engineering chemistry research, 2020-04, Vol.59 (16), p.7755-7764

2020

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Regulation of multispanning membrane protein topology via post-translational annealing

eLife, 2015-09, Vol.4

2015

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Quantifying the Stability of the Hydronium Ion in Organic Solvents With Molecular Dynamics Simulations

Frontiers in chemistry, 2019-06, Vol.7, p.439-439

2019

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Effect of Particle Diameter and Surface Composition on the Spontaneous Fusion of Monolayer-Protected Gold Nanoparticles with Lipid Bilayers

Nano letters, 2013-09, Vol.13 (9), p.4060-4067

2013

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Molecular simulations of analyte partitioning and diffusion in liquid crystal sensors

Molecular systems design & engineering, 2020-01, Vol.5 (1), p.34-316

2020

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The Interplay of Ligand Properties and Core Size Dictates the Hydrophobicity of Monolayer-Protected Gold Nanoparticles

ACS nano, 2021-03, Vol.15 (3), p.4534-4545

2021

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Predicting the Physicochemical Properties and Biological Activities of Monolayer-Protected Gold Nanoparticles Using Simulation-Derived Descriptors

ACS nano, 2022-04, Vol.16 (4), p.6282-6292

2022

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Grafting Charged Species to Membrane-Embedded Scaffolds Dramatically Increases the Rate of Bilayer Flipping

ACS central science, 2017-03, Vol.3 (3), p.186-195

2017

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Predicting Critical Micelle Concentrations for Surfactants Using Graph Convolutional Neural Networks

The journal of physical chemistry. B, 2021-09, Vol.125 (37), p.10610-10620

2021

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Membrane-Embedded Nanoparticles Induce Lipid Rearrangements Similar to Those Exhibited by Biological Membrane Proteins

The journal of physical chemistry. B, 2014-11, Vol.118 (44), p.12586-12598

2014

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Fusion of Ligand-Coated Nanoparticles with Lipid Bilayers: Effect of Ligand Flexibility

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-08, Vol.118 (31), p.5848-5856

2014

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Analysis of Charged Peptide Loop-Flipping across a Lipid Bilayer Using the String Method with Swarms of Trajectories

The journal of physical chemistry. B, 2021-06, Vol.125 (22), p.5862-5873

2021

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Molecular Order Affects Interfacial Water Structure and Temperature-Dependent Hydrophobic Interactions between Nonpolar Self-Assembled Monolayers

Energy landscape for the insertion of amphiphilic nanoparticles into lipid membranes: A computational study

Universal kinetic solvent effects in acid-catalyzed reactions of biomass-derived oxygenates

Identifying nonadditive contributions to the hydrophobicity of chemically heterogeneous surfaces via dual-loop active learning

Molecular simulations of lipid membrane partitioning and translocation by bacterial quorum sensing modulators

Medium-Chain Lipid Conjugation Facilitates Cell-Permeability and Bioactivity

Effect of Core Morphology on the Structural Asymmetry of Alkanethiol Monolayer-Protected Gold Nanoparticles

Random copolymers that protect proteins

Curvature-driven adsorption of cationic nanoparticles to phase boundaries in multicomponent lipid bilayers

Structural features of interfacial water predict the hydrophobicity of chemically heterogeneous surfaces

Ligand-Mediated Short-Range Attraction Drives Aggregation of Charged Monolayer-Protected Gold Nanoparticles

Rational Design of Mixed Solvent Systems for Acid-Catalyzed Biomass Conversion Processes Using a Combined Experimental, Molecular Dynamics and Machine Learning Approach

Structurally detailed coarse-grained model for Sec-facilitated co-translational protein translocation and membrane integration

Solvent Selection for the Separation of Lignin-Derived Monomers Using the Conductor-like Screening Model for Real Solvents

Regulation of multispanning membrane protein topology via post-translational annealing

Quantifying the Stability of the Hydronium Ion in Organic Solvents With Molecular Dynamics Simulations

Effect of Particle Diameter and Surface Composition on the Spontaneous Fusion of Monolayer-Protected Gold Nanoparticles with Lipid Bilayers

Molecular simulations of analyte partitioning and diffusion in liquid crystal sensors

The Interplay of Ligand Properties and Core Size Dictates the Hydrophobicity of Monolayer-Protected Gold Nanoparticles

Predicting the Physicochemical Properties and Biological Activities of Monolayer-Protected Gold Nanoparticles Using Simulation-Derived Descriptors

Grafting Charged Species to Membrane-Embedded Scaffolds Dramatically Increases the Rate of Bilayer Flipping

Predicting Critical Micelle Concentrations for Surfactants Using Graph Convolutional Neural Networks

Membrane-Embedded Nanoparticles Induce Lipid Rearrangements Similar to Those Exhibited by Biological Membrane Proteins

Fusion of Ligand-Coated Nanoparticles with Lipid Bilayers: Effect of Ligand Flexibility

Analysis of Charged Peptide Loop-Flipping across a Lipid Bilayer Using the String Method with Swarms of Trajectories

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