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Lipid-protein interactions modulate the conformational equilibrium of a potassium channel

Nature communications, 2020-05, Vol.11 (1), p.2162-2162, Article 2162

2020

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Phase Separation in Atomistic Simulations of Model Membranes

Journal of the American Chemical Society, 2020-02, Vol.142 (6), p.2844-2856

2020

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Visualization of the mechanosensitive ion channel MscS under membrane tension

Nature (London), 2021-02, Vol.590 (7846), p.509-514

2021

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Central cavity dehydration as a gating mechanism of potassium channels

Nature communications, 2023-04, Vol.14 (1), p.2178-12, Article 2178

2023

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Ganglioside-Lipid and Ganglioside-Protein Interactions Revealed by Coarse-Grained and Atomistic Molecular Dynamics Simulations

The journal of physical chemistry. B, 2017-04, Vol.121 (15), p.3262-3275

2017

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Proteomics-based vaccine targets annotation and design of subunit and mRNA-based vaccines for Monkeypox virus (MPXV) against the recent outbreak

Computers in biology and medicine, 2023-06, Vol.159, p.106893, Article 106893

2023

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Development and Application of Computational Methods in Biology and Medicine

Current medicinal chemistry, 2019-01, Vol.26 (42), p.7534-7536

2019

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Lipid–Protein Interactions Are Unique Fingerprints for Membrane Proteins

ACS central science, 2018-06, Vol.4 (6), p.709-717

2018

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Structural and energetic analysis of drug inhibition of the influenza A M2 proton channel

Trends in pharmacological sciences (Regular ed.), 2013-10, Vol.34 (10), p.571-580

2013

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Cholesterol Flip-Flop in Heterogeneous Membranes

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.2064-2070

2019

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Editorial: Computational Approaches in Drug Discovery and Precision Medicine

Frontiers in chemistry, 2021-02, Vol.8, p.639449-639449

2021

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Structural Comparison of the Wild-Type and Drug-Resistant Mutants of the Influenza A M2 Proton Channel by Molecular Dynamics Simulations

The journal of physical chemistry. B, 2013-05, Vol.117 (20), p.6042-6051

2013

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Inhibition of β‑Amyloid Channels with a Drug Candidate wgx-50 Revealed by Molecular Dynamics Simulations

Journal of chemical information and modeling, 2017-11, Vol.57 (11), p.2811-2821

2017

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Early Aggregation Mechanism of SOD128–38 Based on Force Field Parameter of 5‑Cyano-Tryptophan

Journal of chemical information and modeling, 2024-05, Vol.64 (9), p.3942-3952

2024

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Structure of Transmembrane Helix 8 and Possible Membrane Defects in CFTR

Biophysical journal, 2018-04, Vol.114 (8), p.1751-1754

2018

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Novel Positive Allosteric Modulators of the Human α7 Nicotinic Acetylcholine Receptor

Biochemistry (Easton), 2011-06, Vol.50 (23), p.5263-5278

2011

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Engineering of the start condensation domain with improved N‐decanoyl catalytic activity for daptomycin biosynthesis

Biotechnology journal, 2024-06, Vol.19 (6), p.e2400202-n/a

2024

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Coarse-grained molecular dynamics simulations reveal lipid access pathways in P-glycoprotein

The Journal of general physiology, 2018-03, Vol.150 (3), p.417-429

2018

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Structural basis of agonist selectivity for different nAChR subtypes: insights from crystal structures, mutation experiments and molecular simulations

Current pharmaceutical design, 2011-06, Vol.17 (17), p.1652-1662

2011

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The dynamic binding of cholesterol to the multiple sites of C99: as revealed by coarse-grained and all-atom simulations

Physical chemistry chemical physics : PCCP, 2017-02, Vol.19 (5), p.3845-3856

2017

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Conformational Changes of the Antibacterial Peptide ATP Binding Cassette Transporter McjD Revealed by Molecular Dynamics Simulations

Biochemistry (Easton), 2015-09, Vol.54 (38), p.5989-5998

2015

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Regulation of Shigella Effector Kinase OspG through Modulation of Its Dynamic Properties

Journal of molecular biology, 2018-07, Vol.430 (14), p.2096-2112

2018

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Destabilization of Alzheimer’s Aβ42 Protofibrils with a Novel Drug Candidate wgx-50 by Molecular Dynamics Simulations

The journal of physical chemistry. B, 2015-08, Vol.119 (34), p.11196-11202

2015

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Graphene with KI-modified pore structure and its electrochemical capacitors application

New carbon materials, 2023-04, Vol.38 (2), p.317-325

2023

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Possible Drug Candidates for Alzheimers Disease Deduced from Studying their Binding Interactions with α7 Nicotinic Acetylcholine Receptor

Medicinal chemistry (Shp-sariqah, United Arab Emirates), 2009-05, Vol.5 (3), p.250-262

2009

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Lipid-protein interactions modulate the conformational equilibrium of a potassium channel

Phase Separation in Atomistic Simulations of Model Membranes

Visualization of the mechanosensitive ion channel MscS under membrane tension

Central cavity dehydration as a gating mechanism of potassium channels

Ganglioside-Lipid and Ganglioside-Protein Interactions Revealed by Coarse-Grained and Atomistic Molecular Dynamics Simulations

Proteomics-based vaccine targets annotation and design of subunit and mRNA-based vaccines for Monkeypox virus (MPXV) against the recent outbreak

Development and Application of Computational Methods in Biology and Medicine

Lipid–Protein Interactions Are Unique Fingerprints for Membrane Proteins

Structural and energetic analysis of drug inhibition of the influenza A M2 proton channel

Cholesterol Flip-Flop in Heterogeneous Membranes

Editorial: Computational Approaches in Drug Discovery and Precision Medicine

Structural Comparison of the Wild-Type and Drug-Resistant Mutants of the Influenza A M2 Proton Channel by Molecular Dynamics Simulations

Inhibition of β‑Amyloid Channels with a Drug Candidate wgx-50 Revealed by Molecular Dynamics Simulations

Early Aggregation Mechanism of SOD128–38 Based on Force Field Parameter of 5‑Cyano-Tryptophan

Structure of Transmembrane Helix 8 and Possible Membrane Defects in CFTR

Novel Positive Allosteric Modulators of the Human α7 Nicotinic Acetylcholine Receptor

Engineering of the start condensation domain with improved N‐decanoyl catalytic activity for daptomycin biosynthesis

Coarse-grained molecular dynamics simulations reveal lipid access pathways in P-glycoprotein

Structural basis of agonist selectivity for different nAChR subtypes: insights from crystal structures, mutation experiments and molecular simulations

The dynamic binding of cholesterol to the multiple sites of C99: as revealed by coarse-grained and all-atom simulations

Conformational Changes of the Antibacterial Peptide ATP Binding Cassette Transporter McjD Revealed by Molecular Dynamics Simulations

Regulation of Shigella Effector Kinase OspG through Modulation of Its Dynamic Properties

Destabilization of Alzheimer’s Aβ42 Protofibrils with a Novel Drug Candidate wgx-50 by Molecular Dynamics Simulations

Graphene with KI-modified pore structure and its electrochemical capacitors application

Possible Drug Candidates for Alzheimers Disease Deduced from Studying their Binding Interactions with α7 Nicotinic Acetylcholine Receptor

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