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PSIQUE: Protein Secondary Structure Identification on the Basis of Quaternions and Electronic Structure Calculations

Journal of chemical information and modeling, 2021-04, Vol.61 (4), p.1789-1800

2021

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Docking and quantitative structure-activity relationship of bi-cyclic heteroaromatic pyridazinone and pyrazolone derivatives as phosphodiesterase 3A (PDE3A) inhibitors

PloS one, 2017-12, Vol.12 (12), p.e0189213-e0189213

2017

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Halogen bonding in drug-like molecules: a computational and systematic study of the substituent effect

RSC advances, 2016-01, Vol.6 (66), p.61837-61847

2016

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Conformational preference of dipeptide zwitterions in aqueous solvents

Physical chemistry chemical physics : PCCP, 2024-03, Vol.26 (1), p.821-8218

2024

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Novel Coumarin‐Quinoline Hybrids: Design of Multitarget Compounds for Alzheimer's Disease

ChemistrySelect (Weinheim), 2019-01, Vol.4 (2), p.551-558

2019

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Effect of strand register in the stability and reactivity of crystals from peptides forming amyloid fibrils

Physical chemistry chemical physics : PCCP, 2023-09, Vol.25 (35), p.23885-23893

2023

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Study of differences in the VEGFR2 inhibitory activities between semaxanib and SU5205 using 3D-QSAR, docking, and molecular dynamics simulations

Journal of molecular graphics & modelling, 2012-02, Vol.32, p.39-48

2012

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Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase case

Physical chemistry chemical physics : PCCP, 2014-07, Vol.16 (27), p.14047-14058

2014

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Modeling cooperative effects in halogen-bonded infinite linear chains

Physical chemistry chemical physics : PCCP, 2017-07, Vol.19 (28), p.18529-18538

2017

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Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations

Journal of computer-aided molecular design, 2016-09, Vol.30 (9), p.707-730

2016

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Computational study of the binding orientation and affinity of PPARγ agonists: inclusion of ligand-induced fit by cross-docking

RSC advances, 2016-01, Vol.6 (69), p.64756-64768

2016

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Tetrahydroquinoline-Isoxazole/Isoxazoline Hybrid Compounds as Potential Cholinesterases Inhibitors: Synthesis, Enzyme Inhibition Assays, and Molecular Modeling Studies

International journal of molecular sciences, 2019-12, Vol.21 (1), p.5

2019

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A2EPG: A new software for the analysis of electrical penetration graphs to study plant probing behaviour of hemipteran insects

Computers and electronics in agriculture, 2015-04, Vol.113, p.128-135

2015

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Theoretical Study of the Intrinsic Conformational Preferences and Microsolvation Effect on the Self-Assembly of Hydrophobic L-Dipeptides

Biophysical journal, 2021-02, Vol.120 (3), p.293a-293a

2021

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Docking and quantitative structure-activity relationship of bi-cyclic heteroaromatic pyridazinone and pyrazolone derivatives as phosphodiesterase 3A

PloS one, 2017-12, Vol.12 (12), p.e0189213

2017

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Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase caseElectronic supplementary information (ESI) available: RMSD plots, as well as the averaged lengths of main H-bond interactions between ligands and test case protein kinases reported based on the equilibration molecular dynamics simulation (2 ns). See DOI: 10.1039/c4cp01378f

2014-06

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Neonicotinic analogues: Selective antagonists for α4β2 nicotinic acetylcholine receptors

Bioorganic & medicinal chemistry, 2013-05, Vol.21 (10), p.2687-2694

2013

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Halogen bonding in drug-like molecules: a computational and systematic study of the substituent effectElectronic supplementary information (ESI) available. See DOI: 10.1039/c6ra14837a

2016-06

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Computational study of the binding orientation and affinity of PPARγ agonists: inclusion of ligand-induced fit by cross-dockingElectronic supplementary information (ESI) available. See DOI: 10.1039/c6ra12084a

2016-07

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Neonicotinic analogues: Selective antagonists for I-4I22 nicotinic acetylcholine receptors

Bioorganic & medicinal chemistry, 2013-05, Vol.21 (10), p.2687-2694

2013

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Definición conceptual de calidad y de excelencia en la educación superior en el contexto universitario chileno

Revista electronica actualidades investigativas en educación, 2023-04, Vol.23 (1), p.1-33

2023

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Hybrid QM/MM Simulations Confirm Zn(II) Coordination Sphere That Includes Four Cysteines from the P2 × 4R Head Domain

International journal of molecular sciences, 2021-07, Vol.22 (14), p.7288

2021

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Ability of ICU Health-Care Professionals to Identify Patient-Ventilator Asynchrony Using Waveform Analysis

Respiratory care, 2017-02, Vol.62 (2), p.144-149

2017

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Synthesis and study of the trypanocidal activity of catechol-containing 3-arylcoumarins, inclusion in β-cyclodextrin complexes and combination with benznidazole

Arabian journal of chemistry, 2022-03, Vol.15 (3), p.103641, Article 103641

2022

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Specific Training Improves the Detection and Management of Patient-Ventilator Asynchrony

Respiratory care, 2024-02, Vol.69 (2), p.166-175

2024

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PSIQUE: Protein Secondary Structure Identification on the Basis of Quaternions and Electronic Structure Calculations

Docking and quantitative structure-activity relationship of bi-cyclic heteroaromatic pyridazinone and pyrazolone derivatives as phosphodiesterase 3A (PDE3A) inhibitors

Halogen bonding in drug-like molecules: a computational and systematic study of the substituent effect

Conformational preference of dipeptide zwitterions in aqueous solvents

Novel Coumarin‐Quinoline Hybrids: Design of Multitarget Compounds for Alzheimer's Disease

Effect of strand register in the stability and reactivity of crystals from peptides forming amyloid fibrils

Study of differences in the VEGFR2 inhibitory activities between semaxanib and SU5205 using 3D-QSAR, docking, and molecular dynamics simulations

Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase case

Modeling cooperative effects in halogen-bonded infinite linear chains

Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations

Computational study of the binding orientation and affinity of PPARγ agonists: inclusion of ligand-induced fit by cross-docking

Tetrahydroquinoline-Isoxazole/Isoxazoline Hybrid Compounds as Potential Cholinesterases Inhibitors: Synthesis, Enzyme Inhibition Assays, and Molecular Modeling Studies

A2EPG: A new software for the analysis of electrical penetration graphs to study plant probing behaviour of hemipteran insects

Theoretical Study of the Intrinsic Conformational Preferences and Microsolvation Effect on the Self-Assembly of Hydrophobic L-Dipeptides

Docking and quantitative structure-activity relationship of bi-cyclic heteroaromatic pyridazinone and pyrazolone derivatives as phosphodiesterase 3A

Neonicotinic analogues: Selective antagonists for α4β2 nicotinic acetylcholine receptors

Halogen bonding in drug-like molecules: a computational and systematic study of the substituent effectElectronic supplementary information (ESI) available. See DOI: 10.1039/c6ra14837a

Computational study of the binding orientation and affinity of PPARγ agonists: inclusion of ligand-induced fit by cross-dockingElectronic supplementary information (ESI) available. See DOI: 10.1039/c6ra12084a

Neonicotinic analogues: Selective antagonists for I-4I22 nicotinic acetylcholine receptors

Definición conceptual de calidad y de excelencia en la educación superior en el contexto universitario chileno

Hybrid QM/MM Simulations Confirm Zn(II) Coordination Sphere That Includes Four Cysteines from the P2 × 4R Head Domain

Ability of ICU Health-Care Professionals to Identify Patient-Ventilator Asynchrony Using Waveform Analysis

Synthesis and study of the trypanocidal activity of catechol-containing 3-arylcoumarins, inclusion in β-cyclodextrin complexes and combination with benznidazole

Specific Training Improves the Detection and Management of Patient-Ventilator Asynchrony

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