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Atomistic Simulations of Pore Formation and Closure in Lipid Bilayers

Biophysical journal, 2014-01, Vol.106 (1), p.210-219

2014

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Distribution of Amino Acids in a Lipid Bilayer from Computer Simulations

Biophysical journal, 2008-05, Vol.94 (9), p.3393-3404

2008

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Folding and insertion thermodynamics of the transmembrane WALP peptide

The Journal of chemical physics, 2015-12, Vol.143 (24), p.243127-243127

2015

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ezAlign: A Tool for Converting Coarse-Grained Molecular Dynamics Structures to Atomistic Resolution for Multiscale Modeling

Molecules (Basel, Switzerland), 2024-07, Vol.29 (15), p.3557

2024

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mechanism of ABC transporters: general lessons from structural and functional studies of an antigenic peptide transporter

The FASEB journal, 2009-05, Vol.23 (5), p.1287-1302

2009

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Improved Parameters for the Martini Coarse-Grained Protein Force Field

Journal of chemical theory and computation, 2013-01, Vol.9 (1), p.687-697

2013

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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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Bacterial Membranes Are More Perturbed by the Asymmetric Versus Symmetric Loading of Amphiphilic Molecules

Membranes (Basel), 2022-03, Vol.12 (4), p.350

2022

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Antimicrobial Peptide Simulations and the Influence of Force Field on the Free Energy for Pore Formation in Lipid Bilayers

Journal of chemical theory and computation, 2016-09, Vol.12 (9), p.4524-4533

2016

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The Importance of Membrane DefectsLessons from Simulations

Accounts of chemical research, 2014-08, Vol.47 (8), p.2244-2251

2014

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Statistical Convergence of Equilibrium Properties in Simulations of Molecular Solutes Embedded in Lipid Bilayers

Journal of chemical theory and computation, 2011-12, Vol.7 (12), p.4175-4188

2011

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Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning

Journal of chemical information and modeling, 2020-11, Vol.60 (11), p.5375-5381

2020

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Study of the Benzocaine Transfer from Aqueous Solution to the Interior of a Biological Membrane

The journal of physical chemistry. B, 2009-07, Vol.113 (29), p.9988-9994

2009

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Molecular View of Cholesterol Flip-Flop and Chemical Potential in Different Membrane Environments

Journal of the American Chemical Society, 2009-09, Vol.131 (35), p.12714-12720

2009

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Conical Lipids in Flat Bilayers Induce Packing Defects Similar to that Induced by Positive Curvature

Biophysical journal, 2013-02, Vol.104 (3), p.585-593

2013

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Molecular simulation of rapid translocation of cholesterol, diacylglycerol, and ceramide in model raft and nonraft membranes

Journal of lipid research, 2012-03, Vol.53 (3), p.421-429

2012

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Oleic Acid Phase Behavior from Molecular Dynamics Simulations

Langmuir, 2014-09, Vol.30 (35), p.10661-10667

2014

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Partitioning of amino acid side chains into lipid bilayers: results from computer simulations and comparison to experiment

The Journal of general physiology, 2007-05, Vol.129 (5), p.371-377

2007

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Thermodynamic Analysis of the Effect of Cholesterol on Dipalmitoylphosphatidylcholine Lipid Membranes

Journal of the American Chemical Society, 2009-02, Vol.131 (5), p.1972-1978

2009

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Atomistic Characterization of Gramicidin Channel Formation

Journal of chemical theory and computation, 2021-01, Vol.17 (1), p.7-12

2021

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Transfer of Arginine into Lipid Bilayers Is Nonadditive

Biophysical journal, 2011-07, Vol.101 (1), p.110-117

2011

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Enhancing Docking Accuracy with PECAN2, a 3D Atomic Neural Network Trained without Co-Complex Crystal Structures

Machine learning and knowledge extraction, 2024-03, Vol.6 (1), p.642-657

2024

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Improved Protein–Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference

Journal of chemical information and modeling, 2021-04, Vol.61 (4), p.1583-1592

2021

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Structural arrangement of the transmission interface in the antigen ABC transport complex TAP

Proceedings of the National Academy of Sciences - PNAS, 2009-04, Vol.106 (14), p.5551-5556

2009

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Computer simulations of lipid membrane domains

Biochimica et biophysica acta, 2013-08, Vol.1828 (8), p.1765-1776

2013

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Atomistic Simulations of Pore Formation and Closure in Lipid Bilayers

Distribution of Amino Acids in a Lipid Bilayer from Computer Simulations

Folding and insertion thermodynamics of the transmembrane WALP peptide

ezAlign: A Tool for Converting Coarse-Grained Molecular Dynamics Structures to Atomistic Resolution for Multiscale Modeling

mechanism of ABC transporters: general lessons from structural and functional studies of an antigenic peptide transporter

Improved Parameters for the Martini Coarse-Grained Protein Force Field

Advances in Computational Approaches for Estimating Passive Permeability in Drug Discovery

Bacterial Membranes Are More Perturbed by the Asymmetric Versus Symmetric Loading of Amphiphilic Molecules

Antimicrobial Peptide Simulations and the Influence of Force Field on the Free Energy for Pore Formation in Lipid Bilayers

The Importance of Membrane DefectsLessons from Simulations

Statistical Convergence of Equilibrium Properties in Simulations of Molecular Solutes Embedded in Lipid Bilayers

Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning

Study of the Benzocaine Transfer from Aqueous Solution to the Interior of a Biological Membrane

Molecular View of Cholesterol Flip-Flop and Chemical Potential in Different Membrane Environments

Conical Lipids in Flat Bilayers Induce Packing Defects Similar to that Induced by Positive Curvature

Molecular simulation of rapid translocation of cholesterol, diacylglycerol, and ceramide in model raft and nonraft membranes

Oleic Acid Phase Behavior from Molecular Dynamics Simulations

Partitioning of amino acid side chains into lipid bilayers: results from computer simulations and comparison to experiment

Thermodynamic Analysis of the Effect of Cholesterol on Dipalmitoylphosphatidylcholine Lipid Membranes

Atomistic Characterization of Gramicidin Channel Formation

Transfer of Arginine into Lipid Bilayers Is Nonadditive

Enhancing Docking Accuracy with PECAN2, a 3D Atomic Neural Network Trained without Co-Complex Crystal Structures

Improved Protein–Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference

Structural arrangement of the transmission interface in the antigen ABC transport complex TAP

Computer simulations of lipid membrane domains

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