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Computational Strategy for Minimizing Mycotoxins in Cereal Crops: Assessment of the Biological Activity of Compounds Resulting from Virtual Screening

Molecules (Basel, Switzerland), 2022-04, Vol.27 (8), p.2582

2022

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Molecular-evaluated and explainable drug repurposing for COVID-19 using ensemble knowledge graph embedding

Scientific reports, 2023-03, Vol.13 (1), p.3643-3643, Article 3643

2023

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Fungi Tryptophan Synthases: What Is the Role of the Linker Connecting the α and β Structural Domains in Hemileia vastatrix TRPS? A Molecular Dynamics Investigation

Molecules (Basel, Switzerland), 2024-02, Vol.29 (4), p.756

2024

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Large-Scale Virtual Screening Against the MET Kinase Domain Identifies a New Putative Inhibitor Type

Molecules (Basel, Switzerland), 2020-02, Vol.25 (4), p.938

2020

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Involvement of arginine 878 together with Ca2+ in mouse aminopeptidase A substrate specificity for N-terminal acidic amino-acid residues

PloS one, 2017-09, Vol.12 (9), p.e0184237

2017

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Identification of New Antifungal Compounds Targeting Thioredoxin Reductase of Paracoccidioides Genus

PloS one, 2015-11, Vol.10 (11), p.e0142926

2015

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Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-03, Vol.104 (8), p.1720-1735

2000

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A Chemosensory GPCR as a Potential Target to Control the Root-Knot Nematode Meloidogyne incognita Parasitism in Plants

Molecules (Basel, Switzerland), 2019-10, Vol.24 (20), p.3798

2019

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Two New 1,3,4-Oxadiazoles With Effective Antifungal Activity Against Candida albicans

Frontiers in microbiology, 2019-09, Vol.10, p.2130-2130

2019

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Comparative genomics allowed the identification of drug targets against human fungal pathogens

BMC genomics, 2011-01, Vol.12 (1), p.75-75, Article 75

2011

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Antifungal activity of two oxadiazole compounds for the paracoccidioidomycosis treatment

PLoS neglected tropical diseases, 2019-06, Vol.13 (6), p.e0007441-e0007441

2019

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Molecular Dynamics Investigation of an Oriented Cyclic Peptide Nanotube in DMPC Bilayers

Biophysical journal, 2003-10, Vol.85 (4), p.2287-2298

2003

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Modeling and minimizing CAPRI round 30 symmetrical protein complexes from CASP‐11 structural models

Proteins, structure, function, and bioinformatics, 2017-03, Vol.85 (3), p.463-469

2017

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New binding site conformations of the dengue virus NS3 protease accessed by molecular dynamics simulation

PloS one, 2013-08, Vol.8 (8), p.e72402-e72402

2013

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Characterization of a relaxase belonging to the MOBT family, a widespread family in Firmicutes mediating the transfer of ICEs

Mobile DNA, 2019-05, Vol.10 (1), p.18-16, Article 18

2019

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Role of the Sortase A in the Release of Cell-Wall Proteinase PrtS in the Growth Medium of Streptococcus thermophilus 4F44

Microorganisms (Basel), 2021-11, Vol.9 (11), p.2380

2021

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Combined docking and molecular dynamics simulations to enlighten the capacity of Pseudomonas cepacia and Candida antarctica lipases to catalyze quercetin acetylation

Journal of biotechnology, 2011-12, Vol.156 (3), p.203-210

2011

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Fungi Tryptophan Synthases: What Is the Role of the Linker Connecting the α and β Structural Domains in IHemileia vastatrix/I TRPS? A Molecular Dynamics Investigation

Molecules (Basel, Switzerland), 2024-02, Vol.29 (4)

2024

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Molecular Dynamics Simulation of Li+BF4 - in Ethylene Carbonate, Propylene Carbonate, and Dimethyl Carbonate Solvents

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-02, Vol.102 (7), p.1055-1061

1998

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Ammonia channeling in bacterial glucosamine-6-phosphate synthase (Glms): Molecular dynamics simulations and kinetic studies of protein mutants

FEBS letters, 2007-06, Vol.581 (16), p.2981-2987

2007

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Recent trends and applications in 3D virtual screening

Combinatorial chemistry & high throughput screening, 2012-11, Vol.15 (9), p.749-769

2012

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Characterization of the Major Histocompatibility Complex Class II Binding Site on LAG-3 Protein

Proceedings of the National Academy of Sciences - PNAS, 1997-05, Vol.94 (11), p.5744-5749

1997

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Contribution of Molecular Modeling and Site-Directed Mutagenesis to the Identification of a New Residue, Glutamate 215, Involved in the Exopeptidase Specificity of Aminopeptidase A

Biochemistry (Easton), 2003-12, Vol.42 (50), p.14785-14793

2003

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Role of aromatic transmembrane residues of the delta-opioid receptor in ligand recognition

The Journal of biological chemistry, 1996-04, Vol.271 (17), p.10161-10168

1996

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Identification of Threonine 348 as a Residue Involved in Aminopeptidase A Substrate Specificity

The Journal of biological chemistry, 2009-04, Vol.284 (16), p.10618-10626

2009

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Computational Strategy for Minimizing Mycotoxins in Cereal Crops: Assessment of the Biological Activity of Compounds Resulting from Virtual Screening

Molecular-evaluated and explainable drug repurposing for COVID-19 using ensemble knowledge graph embedding

Fungi Tryptophan Synthases: What Is the Role of the Linker Connecting the α and β Structural Domains in Hemileia vastatrix TRPS? A Molecular Dynamics Investigation

Large-Scale Virtual Screening Against the MET Kinase Domain Identifies a New Putative Inhibitor Type

Involvement of arginine 878 together with Ca2+ in mouse aminopeptidase A substrate specificity for N-terminal acidic amino-acid residues

Identification of New Antifungal Compounds Targeting Thioredoxin Reductase of Paracoccidioides Genus

Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches

A Chemosensory GPCR as a Potential Target to Control the Root-Knot Nematode Meloidogyne incognita Parasitism in Plants

Two New 1,3,4-Oxadiazoles With Effective Antifungal Activity Against Candida albicans

Comparative genomics allowed the identification of drug targets against human fungal pathogens

Antifungal activity of two oxadiazole compounds for the paracoccidioidomycosis treatment

Molecular Dynamics Investigation of an Oriented Cyclic Peptide Nanotube in DMPC Bilayers

Modeling and minimizing CAPRI round 30 symmetrical protein complexes from CASP‐11 structural models

New binding site conformations of the dengue virus NS3 protease accessed by molecular dynamics simulation

Characterization of a relaxase belonging to the MOBT family, a widespread family in Firmicutes mediating the transfer of ICEs

Role of the Sortase A in the Release of Cell-Wall Proteinase PrtS in the Growth Medium of Streptococcus thermophilus 4F44

Combined docking and molecular dynamics simulations to enlighten the capacity of Pseudomonas cepacia and Candida antarctica lipases to catalyze quercetin acetylation

Fungi Tryptophan Synthases: What Is the Role of the Linker Connecting the α and β Structural Domains in IHemileia vastatrix/I TRPS? A Molecular Dynamics Investigation

Molecular Dynamics Simulation of Li+BF4 - in Ethylene Carbonate, Propylene Carbonate, and Dimethyl Carbonate Solvents

Ammonia channeling in bacterial glucosamine-6-phosphate synthase (Glms): Molecular dynamics simulations and kinetic studies of protein mutants

Recent trends and applications in 3D virtual screening

Characterization of the Major Histocompatibility Complex Class II Binding Site on LAG-3 Protein

Contribution of Molecular Modeling and Site-Directed Mutagenesis to the Identification of a New Residue, Glutamate 215, Involved in the Exopeptidase Specificity of Aminopeptidase A

Role of aromatic transmembrane residues of the delta-opioid receptor in ligand recognition

Identification of Threonine 348 as a Residue Involved in Aminopeptidase A Substrate Specificity

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