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Why do G-quadruplexes dimerize through the 5'-ends? Driving forces for G4 DNA dimerization examined in atomic detail

PLoS computational biology, 2019-09, Vol.15 (9), p.e1007383-e1007383

2019

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Antibiotic-sterol interactions provide insight into the selectivity of natural aromatic analogues of amphotericin B and their photoisomers

Scientific reports, 2023-01, Vol.13 (1), p.762-15, Article 762

2023

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Effect of osmolytes on the thermal stability of proteins: replica exchange simulations of Trp-cage in urea and betaine solutions

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (16), p.11174-11182

2018

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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules

Scientific reports, 2024-04, Vol.14 (1), p.8434-8434, Article 8434

2024

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Localization and Orientation of Xanthophylls in a Lipid Bilayer

Scientific reports, 2017-08, Vol.7 (1), p.9619-10, Article 9619

2017

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How Do Sterols Determine the Antifungal Activity of Amphotericin B? Free Energy of Binding between the Drug and Its Membrane Targets

Journal of the American Chemical Society, 2010-12, Vol.132 (51), p.18266-18272

2010

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Comparative Molecular Dynamics Study of Lipid Membranes Containing Cholesterol and Ergosterol

Biophysical journal, 2006-04, Vol.90 (7), p.2368-2382

2006

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Role of cholesterol in substrate recognition by $$\gamma$$-secretase

Scientific reports, 2021-07, Vol.11 (1), Article 15213

2021

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Membrane Sterols Modulate the Binding Mode of Amphotericin B without Affecting Its Affinity for a Lipid Bilayer

Langmuir, 2016-04, Vol.32 (14), p.3452-3461

2016

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The Effect of Sterols on Amphotericin B Self-Aggregation in a Lipid Bilayer as Revealed by Free Energy Simulations

Biophysical journal, 2013-04, Vol.104 (7), p.1485-1494

2013

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Mechanochemical Energy Transduction during the Main Rotary Step in the Synthesis Cycle of F1‑ATPase

Journal of the American Chemical Society, 2017-03, Vol.139 (11), p.4025-4034

2017

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Molecular mechanism of proton-coupled ligand translocation by the bacterial efflux pump EmrE

PLoS computational biology, 2021-10, Vol.17 (10), p.e1009454-e1009454

2021

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Self-Association of Amphotericin B: Spontaneous Formation of Molecular Structures Responsible for the Toxic Side Effects of the Antibiotic

The journal of physical chemistry. B, 2014-12, Vol.118 (48), p.13821-13832

2014

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The Product of Matrix Metalloproteinase Cleavage of Doxorubicin Conjugate for Anticancer Drug Delivery: Calorimetric, Spectroscopic, and Molecular Dynamics Studies on Peptide-Doxorubicin Binding to DNA

International journal of molecular sciences, 2020-09, Vol.21 (18), p.6923

2020

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Torsional elasticity and energetics of F₁-ATPase

Proceedings of the National Academy of Sciences - PNAS, 2011-05, Vol.108 (18), p.7408-7413

2011

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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations

Computational and structural biotechnology journal, 2021-01, Vol.19, p.2526-2536

2021

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Two-step mechanism of J-domain action in driving Hsp70 function

PLoS computational biology, 2020-06, Vol.16 (6), p.e1007913-e1007913

2020

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Self-assembly, stability and conductance of amphotericin B channels: bridging the gap between structure and function

Nanoscale, 2021-02, Vol.13 (6), p.3686-3697

2021

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On the Possibility of the Amphotericin B-Sterol Complex Formation in Cholesterol- and Ergosterol-Containing Lipid Bilayers: A Molecular Dynamics Study

The journal of physical chemistry. B, 2009-12, Vol.113 (48), p.15875-15885

2009

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How lipids modulate association of proteins in lipid membranes

Biophysical journal, 2023-02, Vol.122 (3), p.135a-136a

2023

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Structure and evolution of the 4-helix bundle domain of Zuotin, a J-domain protein co-chaperone of Hsp70

PloS one, 2019-05, Vol.14 (5), p.e0217098-e0217098

2019

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Dominant Pathways of Adenosyl Radical-Induced DNA Damage Revealed by QM/MM Metadynamics

Journal of chemical theory and computation, 2017-12, Vol.13 (12), p.6415-6423

2017

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Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?

Biophysical reviews, 2021-12, Vol.13 (6), p.995-1005

2021

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Molecular recognition in complexes of TRF proteins with telomeric DNA

PloS one, 2014-02, Vol.9 (2), p.e89460

2014

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Stability differences between right- and left-handed G-quadruplexes—explained by molecular dynamics simulations

Biophysical journal, 2024-02, Vol.123 (3), p.80a-80a

2024

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Why do G-quadruplexes dimerize through the 5'-ends? Driving forces for G4 DNA dimerization examined in atomic detail

Antibiotic-sterol interactions provide insight into the selectivity of natural aromatic analogues of amphotericin B and their photoisomers

Effect of osmolytes on the thermal stability of proteins: replica exchange simulations of Trp-cage in urea and betaine solutions

Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules

Localization and Orientation of Xanthophylls in a Lipid Bilayer

How Do Sterols Determine the Antifungal Activity of Amphotericin B? Free Energy of Binding between the Drug and Its Membrane Targets

Comparative Molecular Dynamics Study of Lipid Membranes Containing Cholesterol and Ergosterol

Role of cholesterol in substrate recognition by $$\gamma$$-secretase

Membrane Sterols Modulate the Binding Mode of Amphotericin B without Affecting Its Affinity for a Lipid Bilayer

The Effect of Sterols on Amphotericin B Self-Aggregation in a Lipid Bilayer as Revealed by Free Energy Simulations

Mechanochemical Energy Transduction during the Main Rotary Step in the Synthesis Cycle of F1‑ATPase

Molecular mechanism of proton-coupled ligand translocation by the bacterial efflux pump EmrE

Self-Association of Amphotericin B: Spontaneous Formation of Molecular Structures Responsible for the Toxic Side Effects of the Antibiotic

The Product of Matrix Metalloproteinase Cleavage of Doxorubicin Conjugate for Anticancer Drug Delivery: Calorimetric, Spectroscopic, and Molecular Dynamics Studies on Peptide-Doxorubicin Binding to DNA

Torsional elasticity and energetics of F₁-ATPase

Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations

Two-step mechanism of J-domain action in driving Hsp70 function

Self-assembly, stability and conductance of amphotericin B channels: bridging the gap between structure and function

On the Possibility of the Amphotericin B-Sterol Complex Formation in Cholesterol- and Ergosterol-Containing Lipid Bilayers: A Molecular Dynamics Study

How lipids modulate association of proteins in lipid membranes

Structure and evolution of the 4-helix bundle domain of Zuotin, a J-domain protein co-chaperone of Hsp70

Dominant Pathways of Adenosyl Radical-Induced DNA Damage Revealed by QM/MM Metadynamics

Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?

Molecular recognition in complexes of TRF proteins with telomeric DNA

Stability differences between right- and left-handed G-quadruplexes—explained by molecular dynamics simulations

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