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In Silico Modeling and Structural Analysis of Soluble Epoxide Hydrolase Inhibitors for Enhanced Therapeutic Design

Molecules (Basel, Switzerland), 2023-08, Vol.28 (17), p.6379

2023

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Shaping the Future of Obesity Treatment: In Silico Multi-Modeling of IP6K1 Inhibitors for Obesity and Metabolic Dysfunction

Pharmaceuticals (Basel, Switzerland), 2024-02, Vol.17 (2), p.263

2024

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Predicting the Surface Tension of Deep Eutectic Solvents: A Step Forward in the Use of Greener Solvents

Molecules (Basel, Switzerland), 2022-07, Vol.27 (15), p.4896

2022

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Toxicity Assessment of the Binary Mixtures of Aquatic Organisms Based on Different Hypothetical Descriptors

Molecules (Basel, Switzerland), 2022-09, Vol.27 (19), p.6389

2022

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Moving Average-Based Multitasking In Silico Classification Modeling: Where Do We Stand and What Is Next?

International journal of molecular sciences, 2022-04, Vol.23 (9), p.4937

2022

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Computational Modelling and Sustainable Synthesis of a Highly Selective Electrochemical MIP-Based Sensor for Citalopram Detection

Molecules (Basel, Switzerland), 2022-05, Vol.27 (10), p.3315

2022

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A Machine Learning Approach for Hot-Spot Detection at Protein-Protein Interfaces

International journal of molecular sciences, 2016-07, Vol.17 (8), p.1215-1215

2016

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In silico characterization of aryl benzoyl hydrazide derivatives as potential inhibitors of RdRp enzyme of H5N1 influenza virus

Frontiers in pharmacology, 2022-09, Vol.13, p.1004255-1004255

2022

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Adsorption of Peptides onto Carbon Nanotubes Grafted with Poly(ethylene Oxide) Chains: A Molecular Dynamics Simulation Study

Nanomaterials (Basel, Switzerland), 2022-10, Vol.12 (21), p.3795

2022

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Quantitative structure carcinogenicity relationship for detecting structural alerts in nitroso-compounds

Toxicology and applied pharmacology, 2007-06, Vol.221 (2), p.189-202

2007

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N2O Hydrogenation on Silver Doped Gold Catalysts, a DFT Study

Nanomaterials (Basel, Switzerland), 2022-01, Vol.12 (3), p.394

2022

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Janus Gold Nanoparticles from Nanodroplets of Alkyl Thiols: A Molecular Dynamics Study

Langmuir, 2017-03, Vol.33 (12), p.3056-3067

2017

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Designing multi-target drugs for the treatment of major depressive disorder

Expert opinion on drug discovery, 2023-06, Vol.18 (6), p.643-658

2023

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Unveiling structural determinants for FXR antagonism in 1,3,4-trisubstituted-Pyrazol amide derivatives: A multi-scale in silico modelling approach

Computers in biology and medicine, 2024-09, Vol.180, p.108991, Article 108991

2024

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Computational modeling in nanomedicine: prediction of multiple antibacterial profiles of nanoparticles using a quantitative structure-activity relationship perturbation model

Nanomedicine (London, England), 2015-01, Vol.10 (2), p.193-204

2015

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Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles

The Journal of chemical physics, 2012-07, Vol.137 (3), p.034701-034701

2012

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Charge distribution in Mn(salen) complexes

International journal of quantum chemistry, 2014-04, Vol.114 (8), p.525-533

2014

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How reliable is the ReaxFF Potential for Describing the Structure of Alkanethiols on Gold? A Molecular Dynamics Study

Journal of physics. Conference series, 2014-01, Vol.490 (1), p.12006-5

2014

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Developing a Multi-target Model to Predict the Activity of Monoamine Oxidase A and B Drugs

Current topics in medicinal chemistry, 2020-01, Vol.20 (18), p.1593-1600

2020

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Removal of Pb(II) Ion Using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-12, Vol.121 (48), p.9320-9329

2017

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Ruthenium–Platinum Catalysts and Direct Methanol Fuel Cells (DMFC): A Review of Theoretical and Experimental Breakthroughs

Catalysts, 2017-02, Vol.7 (12), p.47

2017

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Current In Silico Methods for Multi-Target Drug Discovery in Early Anticancer Research: The Rise of the Perturbation-Theory Machine Learning Approach

Future medicinal chemistry, 2023-09, Vol.15 (18), p.1647-1650

2023

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Catalytic Reactions on Model Gold Surfaces: Effect of Surface Steps and of Surface Doping

Catalysts, 2011-11, Vol.1 (1), p.40-51

2011

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N 2 O Hydrogenation on Silver Doped Gold Catalysts, a DFT Study

Nanomaterials (Basel, Switzerland), 2022-01, Vol.12 (3)

2022

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ChemInform Abstract: Catalytic Reactions on Model Gold Surfaces: Effect of Surface Steps and of Surface Doping

ChemInform, 2012-08, Vol.43 (33), p.no-no

2012

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In Silico Modeling and Structural Analysis of Soluble Epoxide Hydrolase Inhibitors for Enhanced Therapeutic Design

Shaping the Future of Obesity Treatment: In Silico Multi-Modeling of IP6K1 Inhibitors for Obesity and Metabolic Dysfunction

Predicting the Surface Tension of Deep Eutectic Solvents: A Step Forward in the Use of Greener Solvents

Toxicity Assessment of the Binary Mixtures of Aquatic Organisms Based on Different Hypothetical Descriptors

Moving Average-Based Multitasking In Silico Classification Modeling: Where Do We Stand and What Is Next?

Computational Modelling and Sustainable Synthesis of a Highly Selective Electrochemical MIP-Based Sensor for Citalopram Detection

A Machine Learning Approach for Hot-Spot Detection at Protein-Protein Interfaces

In silico characterization of aryl benzoyl hydrazide derivatives as potential inhibitors of RdRp enzyme of H5N1 influenza virus

Adsorption of Peptides onto Carbon Nanotubes Grafted with Poly(ethylene Oxide) Chains: A Molecular Dynamics Simulation Study

Quantitative structure carcinogenicity relationship for detecting structural alerts in nitroso-compounds

N2O Hydrogenation on Silver Doped Gold Catalysts, a DFT Study

Janus Gold Nanoparticles from Nanodroplets of Alkyl Thiols: A Molecular Dynamics Study

Designing multi-target drugs for the treatment of major depressive disorder

Unveiling structural determinants for FXR antagonism in 1,3,4-trisubstituted-Pyrazol amide derivatives: A multi-scale in silico modelling approach

Computational modeling in nanomedicine: prediction of multiple antibacterial profiles of nanoparticles using a quantitative structure-activity relationship perturbation model

Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles

Charge distribution in Mn(salen) complexes

How reliable is the ReaxFF Potential for Describing the Structure of Alkanethiols on Gold? A Molecular Dynamics Study

Developing a Multi-target Model to Predict the Activity of Monoamine Oxidase A and B Drugs

Removal of Pb(II) Ion Using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study

Ruthenium–Platinum Catalysts and Direct Methanol Fuel Cells (DMFC): A Review of Theoretical and Experimental Breakthroughs

Current In Silico Methods for Multi-Target Drug Discovery in Early Anticancer Research: The Rise of the Perturbation-Theory Machine Learning Approach

Catalytic Reactions on Model Gold Surfaces: Effect of Surface Steps and of Surface Doping

N 2 O Hydrogenation on Silver Doped Gold Catalysts, a DFT Study

ChemInform Abstract: Catalytic Reactions on Model Gold Surfaces: Effect of Surface Steps and of Surface Doping

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