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COSMOmic: A Mechanistic Approach to the Calculation of Membrane−Water Partition Coefficients and Internal Distributions within Membranes and Micelles

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Absorption and Drug Development

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Pharmacokinetic Optimization in Drug Research

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Fast solvent screening via quantum chemistry: COSMO‐RS approach

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A Novel Method for Measuring Membrane-Water Partition Coefficients of Hydrophobic Organic Chemicals: Comparison with 1-Octanol–Water Partitioning

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Distribution of hydrophobic ionizable xenobiotics between water and lipid membranes: Pentachlorophenol and pentachlorophenate. A comparison with octanol-water partition

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Partitioning of Tetrachlorophenol into Lipid Bilayers and Sarcoplasmic Reticulum: Effect of Length of Acyl Chains, Carbonyl Group of Lipids and Biomembrane Structure

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Protein binding to supported lecithin bilayers controlled by the lipid phase state: a new concept for highly selective protein purification

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Quantitative relationship between protonophoric and uncoupling activities of substituted phenols

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Electronic structure calculations on workstation computers: The program system turbomole

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Auxiliary basis sets to approximate Coulomb potentials (Chem. Phys. Letters 240 (1995) 283-290)

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Pentachlorophenol-induced change of ζ-potential and gel-to-fluid transition temperature in model lecithin membranes

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Immobilized-artificial-membrane chromatography: measurements of membrane partition coefficient and predicting drug membrane permeability

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Partitioning of polychlorinated biphenyls in octanol/water, triolein/water, and membrane/water systems

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Distribution of Pentachlorophenol in Phospholipid Bilayers: A Molecular Dynamics Study

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Structural Analysis of Drug Molecules in Biological Membranes

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Molecular distributions in interphases: statistical mechanical theory combined with molecular dynamics simulation of a model lipid bilayer

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Possible molecular basis for the pharmacokinetics and pharmacodynamics of three membrane-active drugs: Propranolol, nimodipine and amiodarone

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Kinetics of binding of membrane-active drugs to receptor sites. Diffusion-limited rates for a membrane bilayer approach of 1,4-dihydropyridine calcium channel antagonists to their active site.

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Lateral pressure in membranes

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COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids

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Partition behaviour of acids and bases in a phosphatidylcholine liposome–buffer equilibrium dialysis system

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Predicting Drug-Membrane Interactions by HPLC: Structural Requirements of Chromatographic Surfaces

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Bioconcentration Factor Hydrophobicity Cutoff: An Artificial Phenomenon Reconstructed

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Partitioning of Substituted Phenols in Liposome−Water, Biomembrane−Water, and Octanol−Water Systems

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Molecular dynamics simulation of a bilayer of 200 lipids in the gel and in the liquid crystal phase

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A Physiological Model for the Estimation of the Fraction Dose Absorbed in Humans

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Permeation of Small Molecules through a Lipid Bilayer: A Computer Simulation Study

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Refinement and Parametrization of COSMO-RS

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A Quantitative Structure−Activity Relationship Model for the Intrinsic Activity of Uncouplers of Oxidative Phosphorylation

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Toward a Class-Independent Quantitative Structure−Activity Relationship Model for Uncouplers of Oxidative Phosphorylation

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Understanding and Estimating Membrane/Water Partition Coefficients: Approaches To Derive Quantitative Structure Property Relationships

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Substructure and whole molecule approaches for calculating log P

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Mechanisms of Liposomes/Water Partitioning of (p-Methylbenzyl)alkylamines

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pH-Metric logP 10. Determination of Liposomal Membrane-Water Partition Coefficients of lonizable Drugs

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Multilamellar Liposomes and Solid-Supported Lipid Membranes (TRANSIL): Screening of Lipid-Water Partitioning Toward a High-Throughput Scale

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Spatial and energetic-entropic decomposition of surface tension in lipid bilayers from molecular dynamics simulations

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Atomistic simulations of biologically realistic transmembrane potential gradients

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The Myristoyl Moiety of Myristoylated Alanine-rich C Kinase Substrate (MARCKS) and MARCKS-related Protein Is Embedded in the Membrane

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Density-functional exchange-energy approximation with correct asymptotic behavior

inferredcites →https://doi.org/10.1103/physrevb.33.8822openalex-snapshot

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

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Lipid Bilayer Pressure Profiles and Mechanosensitive Channel Gating

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Cationic DMPC/DMTAP Lipid Bilayers: Molecular Dynamics Study

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Physicochemical Profiling (Solubility, Permeability and Charge State)

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inferred← citeshttps://doi.org/10.1021/acs.langmuir.9b01513openalex-snapshot

In Silico Prediction of the Thermodynamic Equilibrium of Solute Partition in Multiphase Complex Fluids: A Case Study of Oil–Water Microemulsion

inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.2c01078openalex-snapshot

Computational Prodrug Design Methodology for Liposome Formulability Enhancement of Small-Molecule APIs

inferred← citeshttps://doi.org/10.1021/acsestengg.3c00267openalex-snapshot

Building Chemical Intuition about Physicochemical Properties of C8-Per-/Polyfluoroalkyl Carboxylic Acids through Computational Means

inferred← citeshttps://doi.org/10.1021/ci300231topenalex-snapshot

COSMOsar3D: Molecular Field Analysis Based on Local COSMO σ-Profiles

inferred← citeshttps://doi.org/10.1021/ct500419bopenalex-snapshot

Benchmarking of Force Fields for Molecule–Membrane Interactions

inferred← citeshttps://doi.org/10.1021/es200855wopenalex-snapshot

Capacities of Membrane Lipids to Accumulate Neutral Organic Chemicals

inferred← citeshttps://doi.org/10.1021/je500103hopenalex-snapshot

Modeling of Micelle-Solution Equilibria for Mixed Nonionic Micelles with Strong Specific Interactions in Coronae: Group-Contribution Approach

inferred← citeshttps://doi.org/10.1021/jp410636wopenalex-snapshot

Solubilization in Mixed Micelles Studied by Molecular Dynamics Simulations and COSMOmic

inferred← citeshttps://doi.org/10.1021/jp4112052openalex-snapshot

Amphiphilic Drug-Like Molecules Accumulate in a Membrane below the Head Group Region

inferred← citeshttps://doi.org/10.1021/jp509348aopenalex-snapshot

Prediction of Phospholipid–Water Partition Coefficients of Ionic Organic Chemicals Using the Mechanistic Model COSMOmic

inferred← citeshttps://doi.org/10.1021/la305035bopenalex-snapshot

Prediction of Micelle/Water and Liposome/Water Partition Coefficients Based on Molecular Dynamics Simulations, COSMO-RS, and COSMOmic

inferred← citeshttps://doi.org/10.1021/la402415bopenalex-snapshot

Molecular Dynamics Simulation of SDS and CTAB Micellization and Prediction of Partition Equilibria with COSMOmic

inferred← citeshttps://doi.org/10.1021/la503289vopenalex-snapshot

Rationalization of Reduced Penetration of Drugs through Ceramide Gel Phase Membrane

inferred← citeshttps://doi.org/10.1021/mp5003366openalex-snapshot

Structure-Based Prediction of Drug Distribution Across the Headgroup and Core Strata of a Phospholipid Bilayer Using Surrogate Phases

inferred← citeshttps://doi.org/10.1038/s42004-025-01472-8openalex-snapshot

A quantitative analysis of ligand binding at the protein-lipid bilayer interface

inferred← citeshttps://doi.org/10.1039/c6em00118aopenalex-snapshot

Phospholipophilicity of C x H y N + amines: chromatographic descriptors and molecular simulations for understanding partitioning into membranes

inferred← citeshttps://doi.org/10.1039/c6em00615aopenalex-snapshot

Predicting the phospholipophilicity of monoprotic positively charged amines

inferred← citeshttps://doi.org/10.1039/c6em00692bopenalex-snapshot

General baseline toxicity QSAR for nonpolar, polar and ionisable chemicals and their mixtures in the bioluminescence inhibition assay with Aliivibrio fischeri

inferred← citeshttps://doi.org/10.1039/c6ra18635aopenalex-snapshot

Formation of lipid membrane-incorporated small π-molecules bearing hydrophilic groups

inferred← citeshttps://doi.org/10.1039/c7em00099eopenalex-snapshot

Baseline toxicity and ion-trapping models to describe the pH-dependence of bacterial toxicity of pharmaceuticals

inferred← citeshttps://doi.org/10.1039/c8em00084kopenalex-snapshot

Screening tools for the bioconcentration potential of monovalent organic ions in fish

inferred← citeshttps://doi.org/10.1039/c9cp01169bopenalex-snapshot

COSMO plex : self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS

inferred← citeshttps://doi.org/10.1039/d0me00160kopenalex-snapshot

In silico screening of drug candidates for thermoresponsive liposome formulations

inferred← citeshttps://doi.org/10.1039/d2em00391kopenalex-snapshot

Using membrane–water partition coefficients in a critical membrane burden approach to aid the identification of neutral and ionizable chemicals that induce acute toxicity below narcosis levels

inferred← citeshttps://doi.org/10.1039/d3ce01252bopenalex-snapshot

Computational screening for prediction of co-crystals: method comparison and experimental validation

inferred← citeshttps://doi.org/10.1039/d3em00081hopenalex-snapshot

Partitioning into phosphatidylcholine–cholesterol membranes: liposome measurements, coarse-grained simulations, and implications for bioaccumulation

inferred← citeshttps://doi.org/10.1039/d5cc04959hopenalex-snapshot

Cavity formation energy drives the accumulation of amphiphiles at the air–water interface

inferred← citeshttps://doi.org/10.1063/1.4890877openalex-snapshot

Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic

inferred← citeshttps://doi.org/10.1093/database/baz078openalex-snapshot

MolMeDB: Molecules on Membranes Database

inferred← citeshttps://doi.org/10.1111/jphp.12376openalex-snapshot

Solubility prediction, solvate and cocrystal screening as tools for rational crystal engineering

inferred← citeshttps://doi.org/10.1146/annurev-chembioeng-073009-100903openalex-snapshot

COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures

inferred← citeshttps://doi.org/10.1371/journal.pone.0246187openalex-snapshot

Molecular simulations of lipid membrane partitioning and translocation by bacterial quorum sensing modulators

inferred← citeshttps://doi.org/10.15480/882.1160openalex-snapshot

Partition coefficients in mixed surfactant systems

inferred← citeshttps://doi.org/10.3389/fmats.2022.1011164openalex-snapshot

Tuning the ionic character of sodium dodecyl sulphate via counter-ion binding: An experimental and computational study

inferred← citeshttps://doi.org/10.3390/antiox11010096openalex-snapshot

Concentration of Antioxidant Compounds from Calendula officinalis through Sustainable Supercritical Technologies, and Computational Study of Their Permeability in Skin for Cosmetic Use

inferred← citeshttps://doi.org/10.3390/membranes16070218openalex-snapshot

Quantifying Small-Molecule Association with Lipid Membranes: Methods, Models, and Limitations

inferred← citeshttps://doi.org/10.3390/molecules24010061openalex-snapshot

Dermal Delivery of Selected Polyphenols from Silybum marianum. Theoretical and Experimental Study

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