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Towards High‐Throughput Modelling of Copper Reactivity Induced by Structural Disorder in Amyloid Peptides

Chemistry : a European journal, 2018-04, Vol.24 (20), p.5259-5270

2018

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Aggregation rate of amyloid beta peptide is controlled by beta-content in monomeric state

The Journal of chemical physics, 2019-06, Vol.150 (22), p.225101-225101

2019

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Generalization of the elastic network model for the study of large conformational changes in biomolecules

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (25), p.17020-17028

2018

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Steered Molecular Dynamics-A Promising Tool for Drug Design

Current bioinformatics, 2012-12, Vol.7 (4), p.342-351

2012

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Mechanical and thermodynamic properties of Aβ42, Aβ40, and α-synuclein fibrils: a coarse-grained method to complement experimental studies

Beilstein journal of nanotechnology, 2019, Vol.10 (1), p.500-513

2019

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Erythromycin leads to differential protein expression through differences in electrostatic and dispersion interactions with nascent proteins

Scientific reports, 2018-04, Vol.8 (1), p.6460-11, Article 6460

2018

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Biomolecules under mechanical force

Physics reports, 2010, Vol.486 (1), p.1-74

2010

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Antibody–nanobody combination increases their neutralizing activity against SARS-CoV-2 and nanobody H11-H4 is effective against Alpha, Kappa and Delta variants

Scientific reports, 2022-06, Vol.12 (1), p.9701-9701, Article 9701

2022

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Bexarotene cannot reduce amyloid beta plaques through inhibition of production of amyloid beta peptides: in silico and in vitro study

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (37), p.24329-24338

2018

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Preformed template fluctuations promote fibril formation: insights from lattice and all-atom models

The Journal of chemical physics, 2015-04, Vol.142 (14), p.145104-145104

2015

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In silico screening for potent inhibitors against the NS3/4A protease of hepatitis C virus

Current pharmaceutical design, 2014-01, Vol.20 (21), p.3465-3477

2014

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Does SARS-CoV‑2 Bind to Human ACE2 More Strongly Than Does SARS-CoV?

The journal of physical chemistry. B, 2020-08, Vol.124 (34), p.7336-7347

2020

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Amyloid β Protein and Alzheimer’s Disease: When Computer Simulations Complement Experimental Studies

Chemical reviews, 2015-05, Vol.115 (9), p.3518-3563

2015

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Refolding upon Force Quench and Pathways of Mechanical and Thermal Unfolding of Ubiquitin

Biophysical journal, 2007-01, Vol.92 (2), p.547-561

2007

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How Good is Jarzynski’s Equality for Computer-Aided Drug Design?

The journal of physical chemistry. B, 2020-07, Vol.124 (26), p.5338-5349

2020

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Probing the Binding Affinity by Jarzynski’s Nonequilibrium Binding Free Energy and Rupture Time

The journal of physical chemistry. B, 2018-05, Vol.122 (17), p.4693-4699

2018

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Amyloid-β Tetramers and Divalent Cations at the Membrane/Water Interface: Simple Models Support a Functional Role

International journal of molecular sciences, 2023-08, Vol.24 (16), p.12698

2023

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Interaction of SARS-CoV-2 with host cells and antibodies: experiment and simulation

Chemical Society reviews, 2023-09, Vol.52 (18), p.6497-6553

2023

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Colored noise, folding rates and departure from Kramers' behavior

Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (37), p.11753-11762

2010

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Rayleigh-Plesset equation of the bubble stable cavitation in water: A nonequilibrium all-atom molecular dynamics simulation study

The Journal of chemical physics, 2018-03, Vol.148 (9)

2018

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Computational models explain how copper binding to amyloid-β peptide oligomers enhances oxidative pathways

Physical chemistry chemical physics : PCCP, 2019-04, Vol.21 (17), p.8774-8784

2019

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Elastic moduli of normal and cancer cell membranes revealed by molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2022-03, Vol.24 (1), p.6225-6237

2022

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Electrostatic Interactions Govern Extreme Nascent Protein Ejection Times from Ribosomes and Can Delay Ribosome Recycling

Journal of the American Chemical Society, 2020-04, Vol.142 (13), p.6103-6110

2020

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Effects of all-atom force fields on amyloid oligomerization: replica exchange molecular dynamics simulations of the Aβ16―22 dimer and trimer

Physical chemistry chemical physics : PCCP, 2011, Vol.13 (20), p.9778-9788

2011

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Towards High‐Throughput Modelling of Copper Reactivity Induced by Structural Disorder in Amyloid Peptides

Aggregation rate of amyloid beta peptide is controlled by beta-content in monomeric state

Generalization of the elastic network model for the study of large conformational changes in biomolecules

Steered Molecular Dynamics-A Promising Tool for Drug Design

Mechanical and thermodynamic properties of Aβ42, Aβ40, and α-synuclein fibrils: a coarse-grained method to complement experimental studies

Erythromycin leads to differential protein expression through differences in electrostatic and dispersion interactions with nascent proteins

Biomolecules under mechanical force

Antibody–nanobody combination increases their neutralizing activity against SARS-CoV-2 and nanobody H11-H4 is effective against Alpha, Kappa and Delta variants

Bexarotene cannot reduce amyloid beta plaques through inhibition of production of amyloid beta peptides: in silico and in vitro study

Preformed template fluctuations promote fibril formation: insights from lattice and all-atom models

In silico screening for potent inhibitors against the NS3/4A protease of hepatitis C virus

Amyloid Oligomers: A Joint Experimental/Computational Perspective on Alzheimer’s Disease, Parkinson’s Disease, Type II Diabetes, and Amyotrophic Lateral Sclerosis

Does SARS-CoV‑2 Bind to Human ACE2 More Strongly Than Does SARS-CoV?

Amyloid β Protein and Alzheimer’s Disease: When Computer Simulations Complement Experimental Studies

Refolding upon Force Quench and Pathways of Mechanical and Thermal Unfolding of Ubiquitin

How Good is Jarzynski’s Equality for Computer-Aided Drug Design?

Probing the Binding Affinity by Jarzynski’s Nonequilibrium Binding Free Energy and Rupture Time

Amyloid-β Tetramers and Divalent Cations at the Membrane/Water Interface: Simple Models Support a Functional Role

Interaction of SARS-CoV-2 with host cells and antibodies: experiment and simulation

Colored noise, folding rates and departure from Kramers' behavior

Rayleigh-Plesset equation of the bubble stable cavitation in water: A nonequilibrium all-atom molecular dynamics simulation study

Computational models explain how copper binding to amyloid-β peptide oligomers enhances oxidative pathways

Elastic moduli of normal and cancer cell membranes revealed by molecular dynamics simulations

Electrostatic Interactions Govern Extreme Nascent Protein Ejection Times from Ribosomes and Can Delay Ribosome Recycling

Effects of all-atom force fields on amyloid oligomerization: replica exchange molecular dynamics simulations of the Aβ16―22 dimer and trimer

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