Martini 3 Coarse-Grained Model for Type III Deep Eutectic Solvents: Thermodynamic, Structural, and Extraction Properties

Liquid structure of a choline chloride-water natural deep eutectic solvent: A molecular dynamics characterization

(2021) Alessandro Triolo et al.   JOURNAL OF MOLECULAR LIQUIDS

Martini 3: a general purpose force field for coarse-grained molecular dynamics

(2021) Paulo C. T. Souza et al.   NATURE METHODS

Group contribution and atomic contribution models for the prediction of various physical properties of deep eutectic solvents

(2021) Reza Haghbakhsh et al.   Scientific Reports

Novel Nonanol-Based deep eutectic solvents: Thermophysical properties and their applications in Liquid-Liquid extraction and amino acid detection

(2021) Karzan A. Omar et al.   JOURNAL OF MOLECULAR LIQUIDS

Theoretical Study on Deep Eutectic Solvents as Vehicles for the Delivery of Anesthetics

(2020) Alberto Gutiérrez et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS

(2020) Yanrong Liu et al.   Frontiers in Chemistry

Morphology Modulation of Ionic Surfactant Micelles in Ternary Deep Eutectic Solvents

(2020) Ria S. Atri et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Protein–ligand binding with the coarse-grained Martini model

(2020) Paulo C. T. Souza et al.   Nature Communications

Resolving Donor–Acceptor Interfaces and Charge Carrier Energy Levels of Organic Semiconductors with Polar Side Chains

(2020) Riccardo Alessandri et al.   ADVANCED FUNCTIONAL MATERIALS

Ecotoxicity and biodegradability of pure and aqueous mixtures of deep eutectic solvents: glyceline, ethaline, and reline

(2020) David Lapeña et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

A review of advancements in coarse-grained molecular dynamics simulations

(2020) Soumil Y. Joshi et al.   MOLECULAR SIMULATION

A nationwide study of occurrence and exposure assessment of neonicotinoid insecticides and their metabolites in drinking water of China

(2020) Gaga Mahai et al.   WATER RESEARCH

Computing solubility parameters of deep eutectic solvents from Molecular Dynamics simulations

(2019) Hirad S. Salehi et al.   FLUID PHASE EQUILIBRIA

Nucleation Mechanisms of Self-Assembled Physisorbed Monolayers on Graphite

(2019) Tomasz Krzysztof Piskorz et al.   Journal of Physical Chemistry C

Ceramides bind VDAC2 to trigger mitochondrial apoptosis

(2019) Shashank Dadsena et al.   Nature Communications

Molecular dynamics simulations of mixed deep eutectic solvents and their interaction with nanomaterials

(2019) Mert Atilhan et al.   JOURNAL OF MOLECULAR LIQUIDS

Alternatives to neonicotinoids

(2019) Hervé Jactel et al.   ENVIRONMENT INTERNATIONAL

Thermodynamic and Transport Properties Modeling of Deep Eutectic Solvents: A Review on gE-Models, Equations of State, and Molecular Dynamics

(2019) Andrés González de Castilla et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Anatomy of Microscopic Structure of Ethaline Deep Eutectic Solvent Decoded through Molecular Dynamics Simulations

(2019) Supreet Kaur et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents

(2019) Dinis O. Abranches et al.   FLUID PHASE EQUILIBRIA

Therapeutic deep eutectic system of capric acid and menthol: Characterization and pharmaceutical application

(2019) Faisal Al-Akayleh et al.   JOURNAL OF DRUG DELIVERY SCIENCE AND TECHNOLOGY

Perspectives and guidelines on thermodynamic modelling of deep eutectic solvents

(2019) Ismail I.I. Alkhatib et al.   JOURNAL OF MOLECULAR LIQUIDS

Mercury 4.0: from visualization to analysis, design and prediction

(2019) Clare F. Macrae et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Recyclable deep eutectic solvent for the production of cationic nanocellulose s

(2018) Panpan Li et al.   CARBOHYDRATE POLYMERS

Carbon Dioxide Solubilities in Decanoic Acid-Based Hydrophobic Deep Eutectic Solvents

(2018) Lawien F. Zubeir et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Physicochemical properties of alkanolamine-choline chloride deep eutectic solvents: Measurements, group contribution and artificial intelligence prediction techniques

(2018) Idowu Adeyemi et al.   JOURNAL OF MOLECULAR LIQUIDS

Tunable Hydrophobic Eutectic Solvents Based on Terpenes and Monocarboxylic Acids

(2018) Mónia A. R. Martins et al.   ACS Sustainable Chemistry & Engineering

Insights into the Nature of Eutectic and Deep Eutectic Mixtures

(2018) Mónia A. R. Martins et al.   JOURNAL OF SOLUTION CHEMISTRY

Formation of type III Deep Eutectic Solvents and effect of water on their intermolecular interactions

(2017) Temirlan Zhekenov et al.   FLUID PHASE EQUILIBRIA

Development of hydrophobic deep eutectic solvents for extraction of pesticides from aqueous environments

(2017) C. Florindo et al.   FLUID PHASE EQUILIBRIA

Assessing solute partitioning in deep eutectic solvent-based biphasic systems using the predictive thermodynamic model COSMO-RS

(2017) Franziska Bezold et al.   FLUID PHASE EQUILIBRIA

PyCGTOOL: Automated Generation of Coarse-Grained Molecular Dynamics Models from Atomistic Trajectories

(2017) James A. Graham et al.   Journal of Chemical Information and Modeling

High-Throughput Simulations Reveal Membrane-Mediated Effects of Alcohols on MscL Gating

(2017) Manuel N. Melo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Bulk Heterojunction Morphologies with Atomistic Resolution from Coarse-Grain Solvent Evaporation Simulations

(2017) Riccardo Alessandri et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enhancing cellulose accessibility of corn stover by deep eutectic solvent pretreatment for butanol fermentation

(2016) Guo-Chao Xu et al.   BIORESOURCE TECHNOLOGY

Green Carboxylic Acid-Based Deep Eutectic Solvents as Solvents for Extractive Desulfurization

(2016) Jing-jing Li et al.   ENERGY & FUELS

Are bee diseases linked to pesticides? — A brief review

(2016) Francisco Sánchez-Bayo et al.   ENVIRONMENT INTERNATIONAL

An international database for pesticide risk assessments and management

(2016) Kathleen A. Lewis et al.   HUMAN AND ECOLOGICAL RISK ASSESSMENT

CHARMM36m: an improved force field for folded and intrinsically disordered proteins

(2016) Jing Huang et al.   NATURE METHODS

Extractive desulfurisation of gasoline with tetrabutyl ammonium chloride-based deep eutectic solvents

(2016) Chenhua Shu et al.   SEPARATION SCIENCE AND TECHNOLOGY

Potential applications of deep eutectic solvents in nanotechnology

(2015) Ali Abo-Hamad et al.   CHEMICAL ENGINEERING JOURNAL

Tailoring properties of natural deep eutectic solvents with water to facilitate their applications

(2015) Yuntao Dai et al.   FOOD CHEMISTRY

Hydrophobic deep eutectic solvents as water-immiscible extractants

(2015) Dannie J.G.P. van Osch et al.   GREEN CHEMISTRY

Deep Extractive Desulfurization with Arenium Ion Deep Eutectic Solvents

(2015) Xiao-dong Tang et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Surfactant Behavior of Sodium Dodecylsulfate in Deep Eutectic Solvent Choline Chloride/Urea

(2015) T. Arnold et al.   LANGMUIR

Deep Eutectic Solvents (DESs) and Their Applications

(2014) Emma L. Smith et al.   CHEMICAL REVIEWS

Densities and Viscosities of (Choline Chloride + Urea) Deep Eutectic Solvent and Its Aqueous Mixtures in the Temperature Range 293.15 K to 363.15 K

(2014) Anita Yadav et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Effect of Water on the Density, Viscosity, and CO2 Solubility in Choline Chloride/Urea

(2014) Yujiao Xie et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Poly(ionic liquid) immobilized magnetic nanoparticles as new adsorbent for extraction and enrichment of organophosphorus pesticides from tea drinks

(2014) Xiaoyan Zheng et al.   JOURNAL OF CHROMATOGRAPHY A

Molecular Dynamics Simulations of Sodium Dodecyl Sulfate Micelles in Water—The Effect of the Force Field

(2014) Xueming Tang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Disaccharides Impact the Lateral Organization of Lipid Membranes

(2014) Gemma Moiset et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Lipid Organization of the Plasma Membrane

(2014) Helgi I. Ingólfsson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Speciation, physical and electrolytic properties of eutectic mixtures based on CrCl3·6H2O and urea

(2014) Andrew P. Abbott et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Extraction desulfurization process of fuels with ammonium-based deep eutectic solvents

(2013) Changping Li et al.   GREEN CHEMISTRY

The power of coarse graining in biomolecular simulations

(2013) Helgi I. Ingólfsson et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Deep-eutectic solvents playing multiple roles in the synthesis of polymers and related materials

(2012) Daniel Carriazo et al.   CHEMICAL SOCIETY REVIEWS

Deep eutectic solvents: syntheses, properties and applications

(2012) Qinghua Zhang et al.   CHEMICAL SOCIETY REVIEWS

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles

(2012) Robert B. Best et al.   Journal of Chemical Theory and Computation

High-pressure density measurements for choline chloride: Urea deep eutectic solvent and its aqueous mixtures at T=(298.15 to 323.15)K and up to 50MPa

(2012) Rhoda B. Leron et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

SwissParam: A fast force field generation tool for small organic molecules

(2011) Vincent Zoete et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

MDAnalysis: A toolkit for the analysis of molecular dynamics simulations

(2011) Naveen Michaud-Agrawal et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular motion and ion diffusion in choline chloride based deep eutectic solvents studied by 1H pulsed field gradient NMR spectroscopy

(2011) Carmine D'Agostino et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Are Natural Deep Eutectic Solvents the Missing Link in Understanding Cellular Metabolism and Physiology?

(2011) Y. H. Choi et al.   PLANT PHYSIOLOGY

Prediction of deep eutectic solvents densities at different temperatures

(2011) K. Shahbaz et al.   THERMOCHIMICA ACTA

Extractive desulfurization of fuel oils with low-viscosity dicyanamide-based ionic liquids

(2010) Charles Asumana et al.   GREEN CHEMISTRY

Implementation of the CHARMM Force Field in GROMACS: Analysis of Protein Stability Effects from Correction Maps, Virtual Interaction Sites, and Water Models

(2010) Pär Bjelkmar et al.   Journal of Chemical Theory and Computation

Mercury CSD 2.0– new features for the visualization and investigation of crystal structures

(2008) Clare F. Macrae et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Neonicotinoids-from zero to hero in insecticide chemistry

(2008) Peter Jeschke et al.   PEST MANAGEMENT SCIENCE

P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation

(2007) Berk Hess   Journal of Chemical Theory and Computation