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Molecular Dynamics Simulations of Phosphatidylcholine Membranes: A Comparative Force Field Study

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4593-4609

2012

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The Role of AI in Drug Discovery: Challenges, Opportunities, and Strategies

Pharmaceuticals (Basel, Switzerland), 2023-06, Vol.16 (6), p.891

2023

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AFFINImeter: A software to analyze molecular recognition processes from experimental data

Analytical biochemistry, 2019-07, Vol.577, p.117-134

2019

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Inverse Conformational Selection in Lipid–Protein Binding

Journal of the American Chemical Society, 2021-09, Vol.143 (34), p.13701-13709

2021

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Lipid Bilayer Membrane Perturbation by Embedded Nanopores: A Simulation Study

ACS nano, 2016-03, Vol.10 (3), p.3693-3701

2016

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Unraveling the molecular dynamics of sugammadex-rocuronium complexation: A blueprint for cyclodextrin drug design

Carbohydrate polymers, 2024-06, Vol.334, p.122018-122018, Article 122018

2024

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Simple ApproximaTion for Aggregation Number Determination by Isothermal Titration Calorimetry: STAND-ITC

Langmuir, 2021-10, Vol.37 (40), p.11781-11792

2021

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Uncovering the mechanisms of cyclic peptide self-assembly in membranes with the chirality-aware MA(R/S)TINI forcefield

Journal of colloid and interface science, 2023-07, Vol.642, p.84-99

2023

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Proteins in Solution and at Interfaces: Methods and Applications in Biotechnology and Materials Science

1. Aufl., 2013

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The Lord of the NanoRings: Cyclodextrins and the battle against SARS-CoV-2

International journal of pharmaceutics, 2020-10, Vol.588, p.119689-119689, Article 119689

2020

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Molecular Dynamics Simulations of Transmembrane Cyclic Peptide Nanotubes Using Classical Force Fields, Hydrogen Mass Repartitioning, and Hydrogen Isotope Exchange Methods: A Critical Comparison

International journal of molecular sciences, 2022-03, Vol.23 (6), p.3158

2022

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Aggregation versus inclusion complexes to solubilize drugs with cyclodextrins. A case study using sulphobutylether-β-cyclodextrins and remdesivir

Journal of molecular liquids, 2021-12, Vol.343, p.117588-117588, Article 117588

2021

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STAND: Surface Tension for Aggregation Number Determination

Langmuir, 2016-04, Vol.32 (16), p.3917-3925

2016

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Unlocking the specificity of antimicrobial peptide interactions for membrane-targeted therapies

Computational and structural biotechnology journal, 2024-12, Vol.25, p.61-74

2024

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An immersive journey to the molecular structure of SARS-CoV-2: Virtual reality in COVID-19

Computational and structural biotechnology journal, 2020-01, Vol.18, p.2621-2628

2020

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Not so rigid capsids based on cyclodextrin complexes: Keys to design

Journal of colloid and interface science, 2022-10, Vol.623, p.938-946

2022

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Remdesivir interactions with sulphobutylether-β-cyclodextrins: A case study using selected substitution patterns

Journal of molecular liquids, 2022-01, Vol.346, p.117157, Article 117157

2022

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Molecular insights into the effects of focused ultrasound mechanotherapy on lipid bilayers: Unlocking the keys to design effective treatments

Journal of colloid and interface science, 2023-11, Vol.650 (Pt B), p.1201-1210

2023

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Unraveling lipid and inflammation interplay in cancer, aging and infection for novel theranostic approaches

Frontiers in immunology, 2024-02, Vol.15, p.1320779-1320779

2024

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Cyclodextrins: Establishing building blocks for AI-driven drug design by determining affinity constants in silico

Computational and structural biotechnology journal, 2024-12, Vol.23, p.1117-1128

2024

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CYCLOPEp Builder: Facilitating cyclic peptide and nanotube research through a user-friendly web platform

Computational and structural biotechnology journal, 2024-12, Vol.25, p.91-94

2024

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Cooperative Assembly of Discrete Stacked Aggregates Driven by Supramolecular Host–Guest Complexation

Journal of organic chemistry, 2013-09, Vol.78 (18), p.9113-9119

2013

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Multiscale molecular dynamics simulations of micelles: coarse-grain for self-assembly and atomic resolution for finer details

Soft matter, 2012-01, Vol.8 (34), p.9005-9014

2012

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Addressing the complexities in measuring cyclodextrin-sterol binding constants: A multidimensional study

Carbohydrate polymers, 2024-01, Vol.323, p.121360-121360, Article 121360

2024

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Complex Behavior of Aqueous α‑Cyclodextrin Solutions. Interfacial Morphologies Resulting from Bulk Aggregation

Langmuir, 2016-07, Vol.32 (26), p.6682-6690

2016

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Molecular Dynamics Simulations of Phosphatidylcholine Membranes: A Comparative Force Field Study

The Role of AI in Drug Discovery: Challenges, Opportunities, and Strategies

AFFINImeter: A software to analyze molecular recognition processes from experimental data

Inverse Conformational Selection in Lipid–Protein Binding

Lipid Bilayer Membrane Perturbation by Embedded Nanopores: A Simulation Study

Unraveling the molecular dynamics of sugammadex-rocuronium complexation: A blueprint for cyclodextrin drug design

Simple ApproximaTion for Aggregation Number Determination by Isothermal Titration Calorimetry: STAND-ITC

Uncovering the mechanisms of cyclic peptide self-assembly in membranes with the chirality-aware MA(R/S)TINI forcefield

Proteins in Solution and at Interfaces: Methods and Applications in Biotechnology and Materials Science

The Lord of the NanoRings: Cyclodextrins and the battle against SARS-CoV-2

Molecular Dynamics Simulations of Transmembrane Cyclic Peptide Nanotubes Using Classical Force Fields, Hydrogen Mass Repartitioning, and Hydrogen Isotope Exchange Methods: A Critical Comparison

Aggregation versus inclusion complexes to solubilize drugs with cyclodextrins. A case study using sulphobutylether-β-cyclodextrins and remdesivir

STAND: Surface Tension for Aggregation Number Determination

Unlocking the specificity of antimicrobial peptide interactions for membrane-targeted therapies

An immersive journey to the molecular structure of SARS-CoV-2: Virtual reality in COVID-19

Not so rigid capsids based on cyclodextrin complexes: Keys to design

Remdesivir interactions with sulphobutylether-β-cyclodextrins: A case study using selected substitution patterns

Molecular insights into the effects of focused ultrasound mechanotherapy on lipid bilayers: Unlocking the keys to design effective treatments

Unraveling lipid and inflammation interplay in cancer, aging and infection for novel theranostic approaches

Cyclodextrins: Establishing building blocks for AI-driven drug design by determining affinity constants in silico

CYCLOPEp Builder: Facilitating cyclic peptide and nanotube research through a user-friendly web platform

Cooperative Assembly of Discrete Stacked Aggregates Driven by Supramolecular Host–Guest Complexation

Multiscale molecular dynamics simulations of micelles: coarse-grain for self-assembly and atomic resolution for finer details

Addressing the complexities in measuring cyclodextrin-sterol binding constants: A multidimensional study

Complex Behavior of Aqueous α‑Cyclodextrin Solutions. Interfacial Morphologies Resulting from Bulk Aggregation

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