Computational Pharmaceutics

Analysis of stabilization mechanisms in β-lactoglobulin-based amorphous solid dispersions by experimental and computational approaches

Zhuo, Xuezhi; Foderà, Vito; Larsson, Per; Schaal, Zarah et al.

Part of European Journal of Pharmaceutical Sciences, 2024

• DOI for Analysis of stabilization mechanisms in β-lactoglobulin-based amorphous solid dispersions by experimental and computational approaches
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Drug solubilization in dog intestinal fluids with and without administration of lipid-rich formulations

Parrow, Albin; Kabedev, Aleksei; Larsson, Per; Johansson, Pernilla et al.

Part of Journal of Controlled Release, 2024

• DOI for Drug solubilization in dog intestinal fluids with and without administration of lipid-rich formulations
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Effect of Data Quality and Data Quantity on the Estimation of Intrinsic Solubility: Analysis Based on a Single-Source Data Set

Zhao, Jiaxi; Hermans, Eline; Sepassi, Kia; Tistaert, Christophe et al.

Part of Molecular Pharmaceutics, p. 5261-5271, 2024

• DOI for Effect of Data Quality and Data Quantity on the Estimation of Intrinsic Solubility: Analysis Based on a Single-Source Data Set
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Molecular dynamics simulations of lipid composition and its impact on structural and dynamic properties of skin membrane

Altun, Diyar; Larsson, Per; Bergström, Christel; Hossain, Md Shakhawath

Part of Chemistry and Physics of Lipids, 2024

• DOI for Molecular dynamics simulations of lipid composition and its impact on structural and dynamic properties of skin membrane
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Molecular dynamics study on micelle-small molecule interactions: developing a strategy for an extensive comparison

Kabedev, Aleksei; Bergström, Christel A. S.; Larsson, Per

Part of Journal of Computer-Aided Molecular Design, 2024

• DOI for Molecular dynamics study on micelle-small molecule interactions: developing a strategy for an extensive comparison
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Molecular Dynamics Simulations of Self-Assembling Colloids in Fed-State Human Intestinal Fluids and Their Solubilization of Lipophilic Drugs

Parrow, Albin; Larsson, Per; Augustijns, Patrick; Bergström, Christel A. S.

Part of Molecular Pharmaceutics, p. 451-460, 2023

• DOI for Molecular Dynamics Simulations of Self-Assembling Colloids in Fed-State Human Intestinal Fluids and Their Solubilization of Lipophilic Drugs
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Numerical simulation of peristalsis to study co-localization and intestinal distribution of a macromolecular drug and permeation enhancer

Naranjani, Benyamin; Sinko, Patrick D.; Bergström, Christel; Gogoll, A et al.

Part of International Journal of Biological Macromolecules, 2023

• DOI for Numerical simulation of peristalsis to study co-localization and intestinal distribution of a macromolecular drug and permeation enhancer
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Revealing the interaction between peptide drugs and permeation enhancers in the presence of intestinal bile salts

Hossain, Md Shakhawath; Kneiszl, Rosita C.; Larsson, Per

Part of Nanoscale, p. 19180-19195, 2023

• DOI for Revealing the interaction between peptide drugs and permeation enhancers in the presence of intestinal bile salts
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Aggregation Behavior of Structurally Similar Therapeutic Peptides Investigated by H-1 NMR and All-Atom Molecular Dynamics Simulations

Hjalte, Johanna; Hossain, Md Shakhawath; Hugerth, Andreas; Sjogren, Helen et al.

Part of Molecular Pharmaceutics, p. 904-917, 2022

• DOI for Aggregation Behavior of Structurally Similar Therapeutic Peptides Investigated by H-1 NMR and All-Atom Molecular Dynamics Simulations
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Explicit-pH Coarse-Grained Molecular Dynamics Simulations Enable Insights into Restructuring of Intestinal Colloidal Aggregates with Permeation Enhancers

Hossain, Md Shakhawath; Parrow, Albin; Kabedev, Aleksei; Kneiszl, Rosita C. et al.

Part of Processes, p. 29, 2022

• DOI for Explicit-pH Coarse-Grained Molecular Dynamics Simulations Enable Insights into Restructuring of Intestinal Colloidal Aggregates with Permeation Enhancers
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In Silico-Based Experiments on Mechanistic Interactions between Several Intestinal Permeation Enhancers with a Lipid Bilayer Model

Kneiszl, Rosita C.; Hossain, Md Shakhawath; Larsson, Per

Part of Molecular Pharmaceutics, p. 124-137, 2022

• DOI for In Silico-Based Experiments on Mechanistic Interactions between Several Intestinal Permeation Enhancers with a Lipid Bilayer Model
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Stabilizing Mechanisms of β-Lactoglobulin in Amorphous Solid Dispersions of Indomethacin

Kabedev, Aleksei; Zhuo, Xuezhi; Leng, Donglei; Foderà, Vito et al.

Part of Molecular Pharmaceutics, p. 3922-3933, 2022

• DOI for Stabilizing Mechanisms of β-Lactoglobulin in Amorphous Solid Dispersions of Indomethacin
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Molecular dynamics simulations reveal membrane interactions for poorly water-soluble drugs: impact of bile solubilization and drug aggregation

Kabedev, Aleksei; Hossain, Shakhawath; Hubert, Madlen; Larsson, Per et al.

Part of Journal of Pharmaceutical Sciences, p. 176-185, 2021

• DOI for Molecular dynamics simulations reveal membrane interactions for poorly water-soluble drugs: impact of bile solubilization and drug aggregation
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Sustainability in drug discovery

Wynendaele, Evelien; Furman, Christophe; Wielgomas, Bartosz; Larsson, Per et al.

Part of Medicine in Drug Discovery, 2021

• DOI for Sustainability in drug discovery
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TIRF Microscopy‐Based Monitoring of Drug Permeation Across a Lipid Membrane Supported on Mesoporous Silica

Joyce, Paul; Jõemetsa, Silver; Isaksson, Simon; Hossain, Shakhawath et al.

Part of Angewandte Chemie International Edition, p. 2069-2073, 2021

• DOI for TIRF Microscopy‐Based Monitoring of Drug Permeation Across a Lipid Membrane Supported on Mesoporous Silica
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Influence of Bile Composition on Membrane Incorporation of Transient Permeability Enhancers

Hossain, Shakhawath; Joyce, Paul; Parrow, Albin; Jõemetsa, Silver et al.

Part of Molecular Pharmaceutics, p. 4226-4240, 2020

• DOI for Influence of Bile Composition on Membrane Incorporation of Transient Permeability Enhancers
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MkVsites: A tool for creating GROMACS virtual sites parameters to increase performance in all-atom molecular dynamics simulations.

Larsson, Per; Kneiszl, Rosita C.; Marklund, Erik

Part of Journal of Computational Chemistry, p. 1564-1569, 2020

• DOI for MkVsites: A tool for creating GROMACS virtual sites parameters to increase performance in all-atom molecular dynamics simulations.

Molecular Dynamics Simulations on Interindividual Variability of Intestinal Fluids: Impact on Drug Solubilization

Parrow, Albin; Larsson, Per; Augustijns, Patrick; Bergström, Christel A. S.

Part of Molecular Pharmaceutics, p. 3837-3844, 2020

• DOI for Molecular Dynamics Simulations on Interindividual Variability of Intestinal Fluids: Impact on Drug Solubilization
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Aggregation Behavior of Medium Chain Fatty Acids Studied by Coarse-Grained Molecular Dynamics Simulation

Hossain, Md Shakhawath; Berg, Staffan; Bergström, Christel; Larsson, Per

Part of AAPS PharmSciTech, 2019

• DOI for Aggregation Behavior of Medium Chain Fatty Acids Studied by Coarse-Grained Molecular Dynamics Simulation
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Molecular simulation as a computational pharmaceutics tool to predict drug solubility, solubilization processes and partitioning

Hossain, Md Shakhawath; Kabedev, Aleksei; Parrow, Albin; Bergström, Christel et al.

Part of European journal of pharmaceutics and biopharmaceutics, p. 46-55, 2019

• DOI for Molecular simulation as a computational pharmaceutics tool to predict drug solubility, solubilization processes and partitioning
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Computational prediction of drug solubility in water-based systems: qualitative and quantitative approaches used in the current drug discovery and development setting

Bergström, Christel A S; Larsson, Per

Part of International Journal of Pharmaceutics, p. 185-193, 2018

• DOI for Computational prediction of drug solubility in water-based systems: qualitative and quantitative approaches used in the current drug discovery and development setting
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Characterization of Solubilizing Nanoaggregates Present in Different Versions of Simulated Intestinal Fluid

Clulow, Andrew J.; Parrow, Albin; Hawley, Adrian; Khan, Jamal et al.

Part of Journal of Physical Chemistry B, p. 10869-10881, 2017

• DOI for Characterization of Solubilizing Nanoaggregates Present in Different Versions of Simulated Intestinal Fluid
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Mechanism-based selection of stabilization strategy for amorphous formulations: Insights into crystallization pathways

Edueng, Khadijah; Mahlin, Denny; Larsson, Per; Bergström, Christel

Part of Journal of Controlled Release, p. 193-202, 2017

• DOI for Mechanism-based selection of stabilization strategy for amorphous formulations: Insights into crystallization pathways
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Molecular Structuring and Phase Transition of Lipid-Based Formulations upon Water Dispersion: A Coarse-Grained Molecular Dynamics Simulation Approach

Larsson, Per; Alskär, Linda C.; Bergström, Christel

Part of Molecular Pharmaceutics, p. 4145-4153, 2017

• DOI for Molecular Structuring and Phase Transition of Lipid-Based Formulations upon Water Dispersion: A Coarse-Grained Molecular Dynamics Simulation Approach
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Partitioning into Colloidal Structures of Fasted State Intestinal Fluid Studied by Molecular Dynamics Simulations

Holmboe, Michael; Larsson, Per; Anwar, Jamshed; Bergström, Christel

Part of Langmuir, p. 12732-12740, 2016

• DOI for Partitioning into Colloidal Structures of Fasted State Intestinal Fluid Studied by Molecular Dynamics Simulations
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Concentration-dependent effects from the permeation enhancers capric acid and SNAC on peptide permeability

Kneiszl, Rosita; Hossain, Md Shakhawath; Larsson, Per