Shakhawath Hossain

Aggregation behavior of sodium caprate under different pH, concentration, and intestinal fluid conditions: a coarse-grained molecular dynamics study comparing Martini 2 and Martini 3

Akter, Shahina; Bergström, L. Magnus; Hansson, Per; Hossain, Shakhawath et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 13514-13525, 2026

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Double emulsions enable in situ generation of permeation enhancers for oral delivery of macromolecules

Pohlit, Hannah; Li, Lingxiao; Bini, Estela Isabel; Colucci, Dario et al.

Part of Journal of Colloid and Interface Science, 2026

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Designing jasmine lactone copolymer micelles for drug delivery: influence of ionic group density and chain length

Kumar, Vishal; Leonard, Elisa; Atefi, Atefeh; Rosenholm, Jessica M. et al.

Part of Polymer Chemistry, p. 655-669, 2026

• DOI for Designing jasmine lactone copolymer micelles for drug delivery: influence of ionic group density and chain length
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Mechanics of small intestine motility for oral macromolecular delivery: modelling segmentation versus peristalsis

Naranjani, Benyamin; Hossain, Shakhawath; Tjakra, Marco; Azhand, Pardis et al.

Part of Drug Delivery, 2026

• DOI for Mechanics of small intestine motility for oral macromolecular delivery: modelling segmentation versus peristalsis
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Molecular dynamics simulations of a hexagonal liquid crystal phase to study drug partitioning and release mechanisms

Altun, Diyar; He, Xiguo; Bergström, Christel A. S.; Hubert, Madlen et al.

Part of Colloids and Surfaces B, 2026

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Aggregation behavior of sodium caprate under different pH, concentration, and intestinal fluid conditions: a coarse-grained molecular dynamics study comparing Martini 2 and Martini 3

Akter, Shahina; Bergström, L. Magnus; Hansson, Per; Hossain, Shakhawath et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 13514-13525, 2026

• DOI for Aggregation behavior of sodium caprate under different pH, concentration, and intestinal fluid conditions: a coarse-grained molecular dynamics study comparing Martini 2 and Martini 3
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Double emulsions enable in situ generation of permeation enhancers for oral delivery of macromolecules

Pohlit, Hannah; Li, Lingxiao; Bini, Estela Isabel; Colucci, Dario et al.

Part of Journal of Colloid and Interface Science, 2026

• DOI for Double emulsions enable in situ generation of permeation enhancers for oral delivery of macromolecules
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Designing jasmine lactone copolymer micelles for drug delivery: influence of ionic group density and chain length

Kumar, Vishal; Leonard, Elisa; Atefi, Atefeh; Rosenholm, Jessica M. et al.

Part of Polymer Chemistry, p. 655-669, 2026

• DOI for Designing jasmine lactone copolymer micelles for drug delivery: influence of ionic group density and chain length
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Mechanics of small intestine motility for oral macromolecular delivery: modelling segmentation versus peristalsis

Naranjani, Benyamin; Hossain, Shakhawath; Tjakra, Marco; Azhand, Pardis et al.

Part of Drug Delivery, 2026

• DOI for Mechanics of small intestine motility for oral macromolecular delivery: modelling segmentation versus peristalsis
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Molecular dynamics simulations of a hexagonal liquid crystal phase to study drug partitioning and release mechanisms

Altun, Diyar; He, Xiguo; Bergström, Christel A. S.; Hubert, Madlen et al.

Part of Colloids and Surfaces B, 2026

• DOI for Molecular dynamics simulations of a hexagonal liquid crystal phase to study drug partitioning and release mechanisms
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Machine learning framework for investigating nano- and micro-scale particle diffusion in colonic mucus

Tjakra, Marco; Lidayová, Kristína; Avenel, Christophe; Bergström, Christel et al.

Part of Journal of Nanobiotechnology, 2025

• DOI for Machine learning framework for investigating nano- and micro-scale particle diffusion in colonic mucus
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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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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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Voices in Molecular Pharmaceutics: Meet Dr. Shakhawath Hossain, a Computational Pharmaceutics Expert Seeking to Improve Delivery of Poorly Permeable Molecules

Hossain, Md Shakhawath

Part of Molecular Pharmaceutics, p. 4800-4801, 2023

• DOI for Voices in Molecular Pharmaceutics: Meet Dr. Shakhawath Hossain, a Computational Pharmaceutics Expert Seeking to Improve Delivery of Poorly Permeable Molecules

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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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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Membrane insertion mechanism of the caveola coat protein Cavin1

Liu, Kang-Cheng; Pace, Hudson; Larsson, Elin; Hossain, Md Shakhawath et al.

Part of Proceedings of the National Academy of Sciences of the United States of America, 2022

• DOI for Membrane insertion mechanism of the caveola coat protein Cavin1
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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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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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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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Uniaxial compression of three-dimensional entangled fibre networks: impacts of contact interactions

Hossain, Md Shakhawath; Bergström, Per; Uesaka, Tetsu

Part of Modelling and Simulation in Materials Science and Engineering, 2019

• DOI for Uniaxial compression of three-dimensional entangled fibre networks: impacts of contact interactions

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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Scaling behaviour of strength of 3D-, semi-flexible-, cross-linked fibre network

Bergström, Per; Hossain, Md Shakhawath; Uesaka, Tetsu

Part of International Journal of Solids and Structures, p. 68-74, 2019

• DOI for Scaling behaviour of strength of 3D-, semi-flexible-, cross-linked fibre network

Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development

Salo-Ahen, Outi M. H.; Alanko, Ida; Bhadane, Rajendra; Bonvin, Alexandre M. J. J. et al.

Part of Processes, 2021

• DOI for Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development
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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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Molecular Dynamics Simulations as a Tool to Understand Drug Solubilization in Pharmaceutical Systems

Kabedev, Aleksei; Hossain, Shakhawath; Larsson, Per

Part of Comprehensive Computational Chemistry, Elsevier, 2023

• DOI for Molecular Dynamics Simulations as a Tool to Understand Drug Solubilization in Pharmaceutical Systems

Concentration-dependent effects from the permeation enhancers capric acid and SNAC on peptide permeability

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

Molecular dynamic simulations of a hexagonal liquid crystal phase to study drug partitioning and release mechanisms

Altun, Diyar; He, Xiguo; Bergström, Christel; Hubert, Madlen et al.

Revealing macromolecular drug absorption under the migrating motor complex: An in vivo-CFD investigation of anaesthesia effects, permeation enhancement, and species variability

Naranjani, Benyamin; Berg, Staffan; Bergström, Christel A. S.; Hossain, Shakhawath et al.

Investigating the role of intestinal mucus as a barrier for oral delivery of macromolecules and permeation enhancers

Naranjani, Benyamin; Hossain, Shakhawath; Tjakra, Marco; Sinko, Patrick D. et al.

Self-assembly of sodium caprate in simulated intestinal fluids and with a therapeutic peptide: A small-angle neutron scattering study

Akter, Shahina; Bergström, L. Magnus; Hansson, Per; Kohlbrecher, Joachim et al.