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Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site

Nature communications, 2019-05, Vol.10 (1), p.2222-2222, Article 2222

2019

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Understanding the Binding Properties of N‐heterocyclic Carbenes through BDE Matrix App

European journal of inorganic chemistry, 2022-01, Vol.2022 (3), p.n/a

2022

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TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows

Journal of chemical information and modeling, 2019-10, Vol.59 (10), p.4083-4086

2019

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Toward the Computational Design of Artificial Metalloenzymes: From Protein–Ligand Docking to Multiscale Approaches

ACS catalysis, 2015-04, Vol.5 (4), p.2469-2480

2015

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GARLEEK: Adding an extra flavor to ONIOM

Journal of computational chemistry, 2019-01, Vol.40 (2), p.381-386

2019

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ESIgen: Electronic Supporting Information Generator for Computational Chemistry Publications

Journal of chemical information and modeling, 2018-03, Vol.58 (3), p.561-564

2018

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GPathFinder: Identification of Ligand-Binding Pathways by a Multi-Objective Genetic Algorithm

International journal of molecular sciences, 2019-06, Vol.20 (13), p.3155

2019

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Differential response to Cadmium exposure by expression of a two and a three-domain metallothionein isoform in the land winkle Pomatias elegans: Valuating the marine heritage of a land snail

The Science of the total environment, 2019-01, Vol.648, p.561-571

2019

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Impact of the phenolic O–H vs. C-ring C–H bond cleavage on the antioxidant potency of dihydrokaempferol

New journal of chemistry, 2021-05, Vol.45 (18), p.7977-7986

2021

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Prediction of the interaction of metallic moieties with proteins: An update for protein‐ligand docking techniques

Journal of computational chemistry, 2018-01, Vol.39 (1), p.42-51

2018

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Simple Coordination Geometry Descriptors Allow to Accurately Predict Metal-Binding Sites in Proteins

ACS omega, 2019-02, Vol.4 (2), p.3726-3731

2019

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Theoretical Study of Radical Inactivation, LOX Inhibition, and Iron Chelation: The Role of Ferulic Acid in Skin Protection against UVA Induced Oxidative Stress

Antioxidants, 2021-08, Vol.10 (8), p.1303

2021

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The Effect of Cofactor Binding on the Conformational Plasticity of the Biological Receptors in Artificial Metalloenzymes: The Case Study of LmrR

Frontiers in chemistry, 2019-04, Vol.7, p.211-211

2019

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GaudiMM: A modular multi‐objective platform for molecular modeling

Journal of computational chemistry, 2017-09, Vol.38 (24), p.2118-2126

2017

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Molecular Modeling for Artificial Metalloenzyme Design and Optimization

Accounts of chemical research, 2020-04, Vol.53 (4), p.896-905

2020

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TALAIA: a 3D visual dictionary for protein structures

Bioinformatics (Oxford, England), 2023-08, Vol.39 (8)

2023

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Computational insight into the interaction of oxaliplatin with insulin

Metallomics, 2019-04, Vol.11 (4), p.765-773

2019

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TeachOpenCADD 2022: open source and FAIR Python pipelines to assist in structural bioinformatics and cheminformatics research

Nucleic acids research, 2022-07, Vol.50 (W1), p.W753-W760

2022

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Integrated Computational Study of the Cu-Catalyzed Hydration of Alkenes in Water Solvent and into the Context of an Artificial Metallohydratase

ACS catalysis, 2019-05, Vol.9 (5), p.4616-4626

2019

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PyChimera: use UCSF Chimera modules in any Python 2.7 project

Bioinformatics, 2018-05, Vol.34 (10), p.1784-1785

2018

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OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

The journal of physical chemistry. B, 2024-01, Vol.128 (1), p.109-116

2024

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Elucidating the 3D structures of Al(iii)-Aβ complexes: a template free strategy based on the pre-organization hypothesis

Chemical science (Cambridge), 2017-07, Vol.8 (7), p.5041-5049

2017

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OpenCADD-KLIFS: A Python package to fetch kinase data from the KLIFS database

Journal of open source software, 2022-02, Vol.7 (70), p.3951

2022

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Impact of the phenolic O-H C-ring C-H bond cleavage on the antioxidant potency of dihydrokaempferol

New journal of chemistry, 2021-05, Vol.45 (18), p.7977-7986

2021

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Elucidating the 3D structures of Al(iii)-Aβ complexes: a template free strategy based on the pre-organization hypothesisElectronic supplementary information (ESI) available: Detailed computational details, geometry data of all 3D Al(iii)-Aβ models, supplementary figure and table. See DOI: 10.1039/c7sc01296a

2017-06

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Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site

Understanding the Binding Properties of N‐heterocyclic Carbenes through BDE Matrix App

TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows

Toward the Computational Design of Artificial Metalloenzymes: From Protein–Ligand Docking to Multiscale Approaches

GARLEEK: Adding an extra flavor to ONIOM

ESIgen: Electronic Supporting Information Generator for Computational Chemistry Publications

GPathFinder: Identification of Ligand-Binding Pathways by a Multi-Objective Genetic Algorithm

Differential response to Cadmium exposure by expression of a two and a three-domain metallothionein isoform in the land winkle Pomatias elegans: Valuating the marine heritage of a land snail

Impact of the phenolic O–H vs. C-ring C–H bond cleavage on the antioxidant potency of dihydrokaempferol

Prediction of the interaction of metallic moieties with proteins: An update for protein‐ligand docking techniques

Simple Coordination Geometry Descriptors Allow to Accurately Predict Metal-Binding Sites in Proteins

Theoretical Study of Radical Inactivation, LOX Inhibition, and Iron Chelation: The Role of Ferulic Acid in Skin Protection against UVA Induced Oxidative Stress

The Effect of Cofactor Binding on the Conformational Plasticity of the Biological Receptors in Artificial Metalloenzymes: The Case Study of LmrR

GaudiMM: A modular multi‐objective platform for molecular modeling

Molecular Modeling for Artificial Metalloenzyme Design and Optimization

TALAIA: a 3D visual dictionary for protein structures

Computational insight into the interaction of oxaliplatin with insulin

TeachOpenCADD 2022: open source and FAIR Python pipelines to assist in structural bioinformatics and cheminformatics research

Integrated Computational Study of the Cu-Catalyzed Hydration of Alkenes in Water Solvent and into the Context of an Artificial Metallohydratase

PyChimera: use UCSF Chimera modules in any Python 2.7 project

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

Elucidating the 3D structures of Al(iii)-Aβ complexes: a template free strategy based on the pre-organization hypothesis

OpenCADD-KLIFS: A Python package to fetch kinase data from the KLIFS database

Impact of the phenolic O-H C-ring C-H bond cleavage on the antioxidant potency of dihydrokaempferol

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