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Computational Tool for Risk Assessment of Nanomaterials: Novel QSTR-Perturbation Model for Simultaneous Prediction of Ecotoxicity and Cytotoxicity of Uncoated and Coated Nanoparticles under Multiple Experimental Conditions

Environmental science & technology, 2014-12, Vol.48 (24), p.14686-14694

2014

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Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-08, Vol.118 (31), p.5832-5840

2014

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Improved Force Field Model for the Deep Eutectic Solvent Ethaline: Reliable Physicochemical Properties

The journal of physical chemistry. B, 2016-09, Vol.120 (38), p.10124-10137

2016

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An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (5), p.343-358

2022

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First Multitarget Chemo-Bioinformatic Model To Enable the Discovery of Antibacterial Peptides against Multiple Gram-Positive Pathogens

Journal of chemical information and modeling, 2016-03, Vol.56 (3), p.588-598

2016

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Defined Essential 8™ Medium and Vitronectin Efficiently Support Scalable Xeno-Free Expansion of Human Induced Pluripotent Stem Cells in Stirred Microcarrier Culture Systems

PloS one, 2016-03, Vol.11 (3), p.e0151264-e0151264

2016

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PTML Model of Enzyme Subclasses for Mining the Proteome of Biofuel Producing Microorganisms

Journal of proteome research, 2019-07, Vol.18 (7), p.2735-2746

2019

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New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques

Journal of chemical information and modeling, 2019-10, Vol.59 (10), p.4070-4076

2019

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Prediction of the Toxicity of Binary Mixtures by QSAR Approach Using the Hypothetical Descriptors

International journal of molecular sciences, 2018-10, Vol.19 (11), p.3423

2018

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First-principles-based kinetic Monte Carlo simulations of CO oxidation on catalytic Au(110) and Ag(110) surfaces

Physical chemistry chemical physics : PCCP, 2021-07, Vol.23 (25), p.1437-145

2021

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Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies

Scientific reports, 2017-11, Vol.7 (1), p.15534-17, Article 15534

2017

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Interaction of Coumarin Phytoestrogens with ER α and ER β : A Molecular Dynamics Simulation Study

Molecules (Basel, Switzerland), 2020-03, Vol.25 (5), p.1165

2020

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A desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents

PloS one, 2018-02, Vol.13 (2), p.e0192176-e0192176

2018

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Multiscale Model for the Templated Synthesis of Mesoporous Silica: The Essential Role of Silica Oligomers

Chemistry of materials, 2016-04, Vol.28 (8), p.2715-2727

2016

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Molecular Dynamics Simulations of Poly(ethylene oxide) Grafted onto Silica Immersed in Melt of Homopolymers

Langmuir, 2015-09, Vol.31 (37), p.10254-10264

2015

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Mechanistic Study of Carbon Monoxide Methanation over Pure and Rhodium- or Ruthenium-Doped Nickel Catalysts

Journal of physical chemistry. C, 2015-07, Vol.119 (29), p.16537-16551

2015

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Effect of the Exchange-Correlation Potential on the Transferability of Brønsted–Evans–Polanyi Relationships in Heterogeneous Catalysis

Journal of chemical theory and computation, 2016-05, Vol.12 (5), p.2121-2126

2016

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Improving Vibrational Mode Interpretation Using Bayesian Regression

Journal of chemical theory and computation, 2019-01, Vol.15 (1), p.456-470

2019

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Multi-Target In Silico Prediction of Inhibitors for Mitogen-Activated Protein Kinase-Interacting Kinases

Biomolecules (Basel, Switzerland), 2021-11, Vol.11 (11), p.1670

2021

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Understanding the Binding Specificity of G‑Protein Coupled Receptors toward G‑Proteins and Arrestins: Application to the Dopamine Receptor Family

Journal of chemical information and modeling, 2020-08, Vol.60 (8), p.3969-3984

2020

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A systematic molecular simulation study of ionic liquid surfaces using intrinsic analysis methods

Physical chemistry chemical physics : PCCP, 2012-04, Vol.14 (15), p.5200-5213

2012

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QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models

Journal of chemical information and modeling, 2019-06, Vol.59 (6), p.2538-2544

2019

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DFT Study of the Adsorption of d ‑(l -)Cysteine on Flat and Chiral Stepped Gold Surfaces

Langmuir, 2013-07, Vol.29 (28), p.8856-8864

2013

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Magnetic Ionic Liquids: Current Achievements and Future Perspectives with a Focus on Computational Approaches

Chemical reviews, 2024-03, Vol.124 (6), p.3392-3415

2024

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Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy

Journal of chemical information and modeling, 2024-04, Vol.64 (7), p.2250-2262

2024

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Computational Tool for Risk Assessment of Nanomaterials: Novel QSTR-Perturbation Model for Simultaneous Prediction of Ecotoxicity and Cytotoxicity of Uncoated and Coated Nanoparticles under Multiple Experimental Conditions

Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends

Improved Force Field Model for the Deep Eutectic Solvent Ethaline: Reliable Physicochemical Properties

An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers

First Multitarget Chemo-Bioinformatic Model To Enable the Discovery of Antibacterial Peptides against Multiple Gram-Positive Pathogens

Defined Essential 8™ Medium and Vitronectin Efficiently Support Scalable Xeno-Free Expansion of Human Induced Pluripotent Stem Cells in Stirred Microcarrier Culture Systems

PTML Model of Enzyme Subclasses for Mining the Proteome of Biofuel Producing Microorganisms

New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques

Prediction of the Toxicity of Binary Mixtures by QSAR Approach Using the Hypothetical Descriptors

First-principles-based kinetic Monte Carlo simulations of CO oxidation on catalytic Au(110) and Ag(110) surfaces

Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies

Interaction of Coumarin Phytoestrogens with ER α and ER β : A Molecular Dynamics Simulation Study

A desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents

Multiscale Model for the Templated Synthesis of Mesoporous Silica: The Essential Role of Silica Oligomers

Molecular Dynamics Simulations of Poly(ethylene oxide) Grafted onto Silica Immersed in Melt of Homopolymers

Mechanistic Study of Carbon Monoxide Methanation over Pure and Rhodium- or Ruthenium-Doped Nickel Catalysts

Effect of the Exchange-Correlation Potential on the Transferability of Brønsted–Evans–Polanyi Relationships in Heterogeneous Catalysis

Improving Vibrational Mode Interpretation Using Bayesian Regression

Multi-Target In Silico Prediction of Inhibitors for Mitogen-Activated Protein Kinase-Interacting Kinases

Understanding the Binding Specificity of G‑Protein Coupled Receptors toward G‑Proteins and Arrestins: Application to the Dopamine Receptor Family

A systematic molecular simulation study of ionic liquid surfaces using intrinsic analysis methods

QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models

DFT Study of the Adsorption of d ‑(l -)Cysteine on Flat and Chiral Stepped Gold Surfaces

Magnetic Ionic Liquids: Current Achievements and Future Perspectives with a Focus on Computational Approaches

Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy

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