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In silico investigation of cytochrome bc1 molecular inhibition mechanism against Trypanosoma cruzi

PLoS neglected tropical diseases, 2023-01, Vol.17 (1), p.e0010545-e0010545

2023

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Molecular simulations of amyloid beta assemblies

Advances in physics: X, 2020-01, Vol.5 (1), p.1770627

2020

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Genetic, cellular, and structural characterization of the membrane potential-dependent cell-penetrating peptide translocation pore

eLife, 2021-10, Vol.10

2021

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The Impact of Natural Compounds on S-Shaped Aβ42 Fibril: From Molecular Docking to Biophysical Characterization

International journal of molecular sciences, 2020-03, Vol.21 (6), p.2017

2020

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Free energy landscape of siRNA-polycation complexation: Elucidating the effect of molecular geometry, polymer flexibility, and charge neutralization

PloS one, 2017-10, Vol.12 (10), p.e0186816

2017

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Modeling the Multivalent Recognition between Dendritic Molecules and DNA: Understanding How Ligand “Sacrifice” and Screening Can Enhance Binding

Journal of the American Chemical Society, 2009-07, Vol.131 (28), p.9686-9694

2009

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Conformational Dynamics and Stability of U-Shaped and S-Shaped Amyloid β Assemblies

International journal of molecular sciences, 2018-02, Vol.19 (2), p.571

2018

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The Extent of Human Apolipoprotein A-I Lipidation Strongly Affects the β-Amyloid Efflux Across the Blood-Brain Barrier in vitro

Frontiers in neuroscience, 2019-05, Vol.13, p.419

2019

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Characterization of the Interaction of Polymeric Micelles with siRNA: A Combined Experimental and Molecular Dynamics Study

Polymers, 2022-10, Vol.14 (20), p.4409

2022

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Targeting the Blind Spot of Polycationic Nanocarrier-Based siRNA Delivery

ACS nano, 2012-11, Vol.6 (11), p.9447-9454

2012

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Molecular and Coarse-Grained Modeling to Characterize and Optimize Dendrimer-Based Nanocarriers for Short Interfering RNA Delivery

ACS omega, 2020-02, Vol.5 (6), p.2978-2986

2020

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Josephin Domain Structural Conformations Explored by Metadynamics in Essential Coordinates

PLoS computational biology, 2016-01, Vol.12 (1), p.e1004699-e1004699

2016

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Structure Based Modeling of Small Molecules Binding to the TLR7 by Atomistic Level Simulations

Molecules (Basel, Switzerland), 2015-05, Vol.20 (5), p.8316-8340

2015

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Effect of Lactose Pseudopolymorphic Transition on the Aerosolization Performance of Drug/Carrier Mixtures

Pharmaceutics, 2019-11, Vol.11 (11), p.576

2019

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The synergistic effect of chlorotoxin-mApoE in boosting drug-loaded liposomes across the BBB

Journal of nanobiotechnology, 2019-11, Vol.17 (1), p.115-115, Article 115

2019

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Investigation of the Josephin Domain protein-protein interaction by molecular dynamics

PloS one, 2014-09, Vol.9 (9), p.e108677-e108677

2014

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The Role of Structural Polymorphism in Driving the Mechanical Performance of the Alzheimer's Beta Amyloid Fibrils

Frontiers in bioengineering and biotechnology, 2019-04, Vol.7, p.83

2019

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Explaining the Microtubule Energy Balance: Contributions Due to Dipole Moments, Charges, van der Waals and Solvation Energy

International journal of molecular sciences, 2017-09, Vol.18 (10), p.2042

2017

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A Novel Interaction Between the TLR7 and a Colchicine Derivative Revealed Through a Computational and Experimental Study

Pharmaceuticals (Basel, Switzerland), 2018-03, Vol.11 (1), p.22

2018

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Leveraging Machine Learning-Guided Molecular Simulations Coupled with Experimental Data to Decipher Membrane Binding Mechanisms of Aminosterols

Journal of chemical theory and computation, 2024-07, Vol.20 (18), p.8279-8289

2024

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A calibrated model with a single‐generator simulating polysomnographically recorded periodic leg movements

Journal of sleep research, 2022-10, Vol.31 (5), p.e13567-n/a

2022

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Steroid identification via deep learning retention time predictions and two-dimensional gas chromatography-high resolution mass spectrometry

Journal of Chromatography A, 2020-02, Vol.1612, p.460661, Article 460661

2020

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Extended diffusion theory: Recovering dynamics from biased/accelerated molecular simulations

Journal of computational chemistry, 2021-04, Vol.42 (9), p.586-599

2021

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Biophysical Insights into Cancer Transformation and Treatment

TheScientificWorld, 2013-01, Vol.2013 (2013), p.1-11

2013

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Supporting the design of efficient dendritic DNA and siRNA nano-carriers with molecular modeling

Current drug discovery technologies, 2011-12, Vol.8 (4), p.314-328

2011

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In silico investigation of cytochrome bc1 molecular inhibition mechanism against Trypanosoma cruzi

Molecular simulations of amyloid beta assemblies

Genetic, cellular, and structural characterization of the membrane potential-dependent cell-penetrating peptide translocation pore

The Impact of Natural Compounds on S-Shaped Aβ42 Fibril: From Molecular Docking to Biophysical Characterization

Free energy landscape of siRNA-polycation complexation: Elucidating the effect of molecular geometry, polymer flexibility, and charge neutralization

Modeling the Multivalent Recognition between Dendritic Molecules and DNA: Understanding How Ligand “Sacrifice” and Screening Can Enhance Binding

Conformational Dynamics and Stability of U-Shaped and S-Shaped Amyloid β Assemblies

The Extent of Human Apolipoprotein A-I Lipidation Strongly Affects the β-Amyloid Efflux Across the Blood-Brain Barrier in vitro

Characterization of the Interaction of Polymeric Micelles with siRNA: A Combined Experimental and Molecular Dynamics Study

Targeting the Blind Spot of Polycationic Nanocarrier-Based siRNA Delivery

Molecular and Coarse-Grained Modeling to Characterize and Optimize Dendrimer-Based Nanocarriers for Short Interfering RNA Delivery

Josephin Domain Structural Conformations Explored by Metadynamics in Essential Coordinates

Structure Based Modeling of Small Molecules Binding to the TLR7 by Atomistic Level Simulations

Effect of Lactose Pseudopolymorphic Transition on the Aerosolization Performance of Drug/Carrier Mixtures

The synergistic effect of chlorotoxin-mApoE in boosting drug-loaded liposomes across the BBB

Investigation of the Josephin Domain protein-protein interaction by molecular dynamics

The Role of Structural Polymorphism in Driving the Mechanical Performance of the Alzheimer's Beta Amyloid Fibrils

Explaining the Microtubule Energy Balance: Contributions Due to Dipole Moments, Charges, van der Waals and Solvation Energy

A Novel Interaction Between the TLR7 and a Colchicine Derivative Revealed Through a Computational and Experimental Study

Leveraging Machine Learning-Guided Molecular Simulations Coupled with Experimental Data to Decipher Membrane Binding Mechanisms of Aminosterols

A calibrated model with a single‐generator simulating polysomnographically recorded periodic leg movements

Steroid identification via deep learning retention time predictions and two-dimensional gas chromatography-high resolution mass spectrometry

Extended diffusion theory: Recovering dynamics from biased/accelerated molecular simulations

Biophysical Insights into Cancer Transformation and Treatment

Supporting the design of efficient dendritic DNA and siRNA nano-carriers with molecular modeling

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