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Quinoxaline, its derivatives and applications: A State of the Art review

European journal of medicinal chemistry, 2015-06, Vol.97, p.664-672

2015

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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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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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Thyroid hormones and female reproduction

Biology of reproduction, 2018-11, Vol.99 (5), p.907-921

2018

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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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Navigating epoxidation complexity: building a data science toolbox to design vanadium catalysts

New journal of chemistry, 2024-03, Vol.48 (12), p.597-51

2024

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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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Controlling Cell Behavior Through the Design of Polymer Surfaces

Small (Weinheim an der Bergstrasse, Germany), 2010-10, Vol.6 (20), p.2208-2220

2010

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Biodegradable polymer nanocomposites for ligament/tendon tissue engineering

Journal of nanobiotechnology, 2020-01, Vol.18 (1), p.23-33, Article 23

2020

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Nanostructured Polymeric Coatings Based on Chitosan and Dopamine-Modified Hyaluronic Acid for Biomedical Applications

Small (Weinheim an der Bergstrasse, Germany), 2014-06, Vol.10 (12), p.2459-2469

2014

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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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CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring

Journal of chemical information and modeling, 2019-09, Vol.59 (9), p.3655-3666

2019

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Rational drug design for anti-cancer chemotherapy: Multi-target QSAR models for the in silico discovery of anti-colorectal cancer agents

Bioorganic & medicinal chemistry, 2012-08, Vol.20 (15), p.4848-4855

2012

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Correction: 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 (7), p.4683-4683

2022

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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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Bioadhesive Hyaluronic Acid-Based Hydrogels for Spinal Cord Injury

Biomacromolecules, 2024-03, Vol.25 (3), p.1592-1601

2024

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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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Advanced in Silico Methods for the Development of Anti- Leishmaniasis and Anti-Trypanosomiasis Agents

Current medicinal chemistry, 2020-01, Vol.27 (5), p.697-718

2020

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New Force Field Model for Propylene Glycol: Insight to Local Structure and Dynamics

The journal of physical chemistry. B, 2017-12, Vol.121 (48), p.10906-10921

2017

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Speeding up Early Drug Discovery in Antiviral Research: A Fragment-Based in Silico Approach for the Design of Virtual Anti-Hepatitis C Leads

ACS combinatorial science, 2017-08, Vol.19 (8), p.501-512

2017

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Chitosan/Poly(ε-caprolactone) blend scaffolds for cartilage repair

Biomaterials, 2011-02, Vol.32 (4), p.1068-1079

2011

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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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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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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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Development of Multi-Target Chemometric Models for the Inhibition of Class I PI3K Enzyme Isoforms: A Case Study Using QSAR-Co Tool

International journal of molecular sciences, 2019-08, Vol.20 (17), p.4191

2019

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Quinoxaline, its derivatives and applications: A State of the Art review

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

Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy

Thyroid hormones and female reproduction

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

Navigating epoxidation complexity: building a data science toolbox to design vanadium catalysts

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

Controlling Cell Behavior Through the Design of Polymer Surfaces

Biodegradable polymer nanocomposites for ligament/tendon tissue engineering

Nanostructured Polymeric Coatings Based on Chitosan and Dopamine-Modified Hyaluronic Acid for Biomedical Applications

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

CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring

Rational drug design for anti-cancer chemotherapy: Multi-target QSAR models for the in silico discovery of anti-colorectal cancer agents

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

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

Bioadhesive Hyaluronic Acid-Based Hydrogels for Spinal Cord Injury

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

Advanced in Silico Methods for the Development of Anti- Leishmaniasis and Anti-Trypanosomiasis Agents

New Force Field Model for Propylene Glycol: Insight to Local Structure and Dynamics

Speeding up Early Drug Discovery in Antiviral Research: A Fragment-Based in Silico Approach for the Design of Virtual Anti-Hepatitis C Leads

Chitosan/Poly(ε-caprolactone) blend scaffolds for cartilage repair

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

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

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

Development of Multi-Target Chemometric Models for the Inhibition of Class I PI3K Enzyme Isoforms: A Case Study Using QSAR-Co Tool

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