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Physicologically Based Toxicokinetic Models of Tebuconazole and Application in Human Risk Assessment

Chemical research in toxicology, 2016-05, Vol.29 (5), p.715-734

2016

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Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies

ACS omega, 2018-04, Vol.3 (4), p.4357-4371

2018

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Structural insight into the UNC-45-myosin complex

Proteins, structure, function, and bioinformatics, 2013-07, Vol.81 (7), p.1212-1221

2013

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Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates

Bioinformatics, 2005-05, Vol.21 (10), p.2145-2160

2005

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Prediction of pH-Dependent Aqueous Solubility of Druglike Molecules

Journal of chemical information and modeling, 2006-11, Vol.46 (6), p.2601-2609

2006

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Discovery of a Novel Selective PPARγ Ligand with Partial Agonist Binding Properties by Integrated in Silico/in Vitro Work Flow

Journal of chemical information and modeling, 2013-04, Vol.53 (4), p.923-937

2013

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QSAR model for human pregnane X receptor (PXR) binding: Screening of environmental chemicals and correlations with genotoxicity, endocrine disruption and teratogenicity

Toxicology and applied pharmacology, 2012-08, Vol.262 (3), p.301-309

2012

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Simple estimate of the influence of competitive inhibition on PBTK based risk assessment

Toxicology letters, 2014-09, Vol.229, p.S215-S216

2014

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The vapour pressure of water as a function of solute concentration above aqueous solutions of fructose, sucrose, raffinose, erythritol, xylitol, and sorbitol

The Journal of chemical thermodynamics, 2002-10, Vol.34 (10), p.1545-1555

2002

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A Thermodynamic Study of Glucose and Related Oligomers in Aqueous Solution: Vapor Pressures and Enthalpies of Mixing

Journal of chemical and engineering data, 2002-09, Vol.47 (5), p.1185-1192

2002

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Molecular basis of inactive B-RAF(WT) and B-RAF(V600E) ligand inhibition, selectivity and conformational stability: an in silico study

Molecular pharmaceutics, 2009-01, Vol.6 (1), p.144-157

2009

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The phosphorylation specificity of B-RAF WT, B-RAF D594V, B-RAF V600E and B-RAF K601E kinases: An in silico study

Journal of molecular graphics & modelling, 2010-04, Vol.28 (7), p.598-603

2010

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An in silico study of the molecular basis of B-RAF activation and conformational stability

BMC structural biology, 2009-07, Vol.9 (1), p.47-47

2009

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The consistent force field. Part 6: an optimized set of potential energy functions for primary amines

New journal of chemistry, 2000, Vol.24 (4), p.243-247

2000

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Modeling of the phase equilibria of polystyrene in methylcyclohexane with semi-empirical quantum mechanical methods I

Journal of molecular modeling, 2003-04, Vol.9 (2), p.108-113

2003

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Modeling and measurements of solid–liquid and vapor–liquid equilibria of polyols and carbohydrates in aqueous solution

Carbohydrate research, 2002-09, Vol.337 (17), p.1563-1571

2002

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Discovery of a Novel Selective PPAR? Ligand with Partial Agonist Binding Properties by Integrated in Silico/in Vitro Work Flow

Journal of chemical information and modeling, 2013-04, Vol.53 (4), p.923

2013

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QSPR Models Based on Molecular Mechanics and Quantum Chemical Calculations. 2. Thermodynamic Properties of Alkanes, Alcohols, Polyols, and Ethers

Industrial & engineering chemistry research, 2003-09, Vol.42 (18), p.4241-4259

Jónsdóttir, Svava Ósk

2003

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The phosphorylation specificity of B-RAFWT, B-RAFD594V, B-RAFV600E and B-RAFK601E kinases: An in silico study

Journal of molecular graphics & modelling, 2010-04, Vol.28 (7), p.598-603

2010

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QSPR models for various physical properties of carbohydrates based on molecular mechanics and quantum chemical calculations

Carbohydrate research, 2004-01, Vol.339 (2), p.269-280

2004

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Molecular Basis of Inactive B-RAF WT and B-RAF V600E Ligand Inhibition, Selectivity and Conformational Stability: An in Silico Study

Molecular pharmaceutics, 2009-02, Vol.6 (1), p.144-157

2009

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Identification of cytochrome P450 2D6 and 2C9 substrates and inhibitors by QSAR analysis

Bioorganic & medicinal chemistry, 2012-03, Vol.20 (6), p.2042-2053

2012

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Vapor-liquid equilibria of polymer solutions determined by molecular mechanics

Computational & theoretical polymer science, 1998, Vol.8 (1-2), p.75-81

1998

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Prediction of drug efficacy for cancer treatment based on comparative analysis of chemosensitivity and gene expression data

Bioorganic & medicinal chemistry, 2012-01, Vol.20 (1), p.167-176

2012

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QSPR models based on molecular mechanics and quantum chemical calculations. 1. Construction of Boltzmann-averaged descriptors for alkanes, alcohols, diols, ethers and cyclic compounds

Journal of molecular modeling, 2002-09, Vol.8 (9), p.277-289

2002

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Physicologically Based Toxicokinetic Models of Tebuconazole and Application in Human Risk Assessment

Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies

Structural insight into the UNC-45-myosin complex

Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates

Prediction of pH-Dependent Aqueous Solubility of Druglike Molecules

Discovery of a Novel Selective PPARγ Ligand with Partial Agonist Binding Properties by Integrated in Silico/in Vitro Work Flow

QSAR model for human pregnane X receptor (PXR) binding: Screening of environmental chemicals and correlations with genotoxicity, endocrine disruption and teratogenicity

Simple estimate of the influence of competitive inhibition on PBTK based risk assessment

The vapour pressure of water as a function of solute concentration above aqueous solutions of fructose, sucrose, raffinose, erythritol, xylitol, and sorbitol

A Thermodynamic Study of Glucose and Related Oligomers in Aqueous Solution: Vapor Pressures and Enthalpies of Mixing

Molecular basis of inactive B-RAF(WT) and B-RAF(V600E) ligand inhibition, selectivity and conformational stability: an in silico study

The phosphorylation specificity of B-RAF WT, B-RAF D594V, B-RAF V600E and B-RAF K601E kinases: An in silico study

An in silico study of the molecular basis of B-RAF activation and conformational stability

The consistent force field. Part 6: an optimized set of potential energy functions for primary amines

Modeling of the phase equilibria of polystyrene in methylcyclohexane with semi-empirical quantum mechanical methods I

Modeling and measurements of solid–liquid and vapor–liquid equilibria of polyols and carbohydrates in aqueous solution

Discovery of a Novel Selective PPAR? Ligand with Partial Agonist Binding Properties by Integrated in Silico/in Vitro Work Flow

QSPR Models Based on Molecular Mechanics and Quantum Chemical Calculations. 2. Thermodynamic Properties of Alkanes, Alcohols, Polyols, and Ethers

The phosphorylation specificity of B-RAFWT, B-RAFD594V, B-RAFV600E and B-RAFK601E kinases: An in silico study

QSPR models for various physical properties of carbohydrates based on molecular mechanics and quantum chemical calculations

Molecular Basis of Inactive B-RAF WT and B-RAF V600E Ligand Inhibition, Selectivity and Conformational Stability: An in Silico Study

Identification of cytochrome P450 2D6 and 2C9 substrates and inhibitors by QSAR analysis

Vapor-liquid equilibria of polymer solutions determined by molecular mechanics

Prediction of drug efficacy for cancer treatment based on comparative analysis of chemosensitivity and gene expression data

QSPR models based on molecular mechanics and quantum chemical calculations. 1. Construction of Boltzmann-averaged descriptors for alkanes, alcohols, diols, ethers and cyclic compounds

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