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A Toolkit for the Analysis of Free-Energy Perturbation Calculations

Journal of chemical theory and computation, 2012-08, Vol.8 (8), p.2606-2616

2012

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Perturbations of Native Membrane Protein Structure in Alkyl Phosphocholine Detergents: A Critical Assessment of NMR and Biophysical Studies

Chemical reviews, 2018-04, Vol.118 (7), p.3559-3607

2018

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Configurational Sampling of All-Atom Solvated Membranes Using Hybrid Nonequilibrium Molecular Dynamics Monte Carlo Simulations

The journal of physical chemistry letters, 2024-04, Vol.15 (14), p.3796-3804

2024

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Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations

Nature protocols, 2022-04, Vol.17 (4), p.1114-1141

2022

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Changes in Microenvironment Modulate the B- to A‑DNA Transition

Journal of chemical information and modeling, 2019-05, Vol.59 (5), p.2324-2330

2019

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Computational Assessment of Protein–Protein Binding Specificity within a Family of Synaptic Surface Receptors

The journal of physical chemistry. B, 2022-10, Vol.126 (39), p.7510-7527

2022

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Molecular Bases of DNA Packaging in Bacteria Revealed by All-Atom Molecular Dynamics Simulations: The Case of Histone-Like Proteins in Borrelia burgdorferi

The journal of physical chemistry letters, 2019-11, Vol.10 (22), p.7200-7207

2019

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Structure of HIV-1 gp41 with its membrane anchors targeted by neutralizing antibodies

eLife, 2021-04, Vol.10

2021

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Perforin-2 clockwise hand-over-hand pre-pore to pore transition mechanism

Nature communications, 2022-08, Vol.13 (1), p.5039-13, Article 5039

2022

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Effects of Phospholipid Composition on the Transfer of a Small Cationic Peptide Across a Model Biological Membrane

Journal of chemical theory and computation, 2013-12, Vol.9 (12), p.5675-5684

2013

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Structural Basis for Broad HIV-1 Neutralization by the MPER-Specific Human Broadly Neutralizing Antibody LN01

Cell host & microbe, 2019-11, Vol.26 (5), p.623-637.e8

2019

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Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity

The journal of physical chemistry letters, 2016-10, Vol.7 (19), p.3760-3765

2016

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Unidirectional rotation in a mechanically interlocked molecular rotor

Nature (London), 2003-07, Vol.424 (6945), p.174-179

2003

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Modulation of membrane permeability by carbon dioxide

Journal of computational chemistry, 2020-02, Vol.41 (5), p.421-426

2020

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Modeling Membranes under a Transmembrane Potential

The journal of physical chemistry. B, 2008-05, Vol.112 (18), p.5547-5550

2008

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Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates

Nucleic acids research, 2017-04, Vol.45 (7), p.3654-3662

2017

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Modeling induction phenomena in amino acid cation–π interactions

Theoretical chemistry accounts, 2018-12, Vol.137 (12), p.1-6

2018

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State-dependent binding of cholesterol and an anionic lipid to the muscle-type Torpedo nicotinic acetylcholine receptor

Communications biology, 2024-04, Vol.7 (1), p.437-437, Article 437

2024

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Structure, substrate binding, and symmetry of the mitochondrial ADP/ATP carrier in its matrix-open state

Biophysical journal, 2021-12, Vol.120 (23), p.5187-5195

2021

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Structural and functional characterization of DdrC, a novel DNA damage-induced nucleoid associated protein involved in DNA compaction

Nucleic acids research, 2022-07, Vol.50 (13), p.7680-7696

2022

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Assessing the physiological relevance of alternate architectures of the p7 protein of hepatitis C virus in different environments

Bioorganic & medicinal chemistry, 2016-10, Vol.24 (20), p.4920-4927

2016

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Solubility of Flavonoids in Organic Solvents

Journal of chemical and engineering data, 2007-09, Vol.52 (5), p.1552-1556

2007

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On the Electroporation Thresholds of Lipid Bilayers: Molecular Dynamics Simulation Investigations

The Journal of membrane biology, 2013-11, Vol.246 (11), p.843-850

2013

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Structural and energetic study of cation-π-cation interactions in proteins

Physical chemistry chemical physics : PCCP, 2017-04, Vol.19 (15), p.9849-9861

2017

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The three Endonuclease III variants of Deinococcus radiodurans possess distinct and complementary DNA repair activities

DNA repair, 2019-06, Vol.78, p.45-59

2019

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A Toolkit for the Analysis of Free-Energy Perturbation Calculations

Perturbations of Native Membrane Protein Structure in Alkyl Phosphocholine Detergents: A Critical Assessment of NMR and Biophysical Studies

Configurational Sampling of All-Atom Solvated Membranes Using Hybrid Nonequilibrium Molecular Dynamics Monte Carlo Simulations

Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations

Changes in Microenvironment Modulate the B- to A‑DNA Transition

Computational Assessment of Protein–Protein Binding Specificity within a Family of Synaptic Surface Receptors

Molecular Bases of DNA Packaging in Bacteria Revealed by All-Atom Molecular Dynamics Simulations: The Case of Histone-Like Proteins in Borrelia burgdorferi

Structure of HIV-1 gp41 with its membrane anchors targeted by neutralizing antibodies

Perforin-2 clockwise hand-over-hand pre-pore to pore transition mechanism

Effects of Phospholipid Composition on the Transfer of a Small Cationic Peptide Across a Model Biological Membrane

Structural Basis for Broad HIV-1 Neutralization by the MPER-Specific Human Broadly Neutralizing Antibody LN01

Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity

Unidirectional rotation in a mechanically interlocked molecular rotor

Modulation of membrane permeability by carbon dioxide

Modeling Membranes under a Transmembrane Potential

Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates

Modeling induction phenomena in amino acid cation–π interactions

State-dependent binding of cholesterol and an anionic lipid to the muscle-type Torpedo nicotinic acetylcholine receptor

Structure, substrate binding, and symmetry of the mitochondrial ADP/ATP carrier in its matrix-open state

Structural and functional characterization of DdrC, a novel DNA damage-induced nucleoid associated protein involved in DNA compaction

Assessing the physiological relevance of alternate architectures of the p7 protein of hepatitis C virus in different environments

Solubility of Flavonoids in Organic Solvents

On the Electroporation Thresholds of Lipid Bilayers: Molecular Dynamics Simulation Investigations

Structural and energetic study of cation-π-cation interactions in proteins

The three Endonuclease III variants of Deinococcus radiodurans possess distinct and complementary DNA repair activities

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