Beräkningsfarmaci

Makromolekylära läkemedel, såsom peptider, kräver avancerade läkemedelsleveranssystem för att utvecklas som oralt administrerade läkemedel. Vi använder högpresterande multiskalmodeller och simuleringar för att skapa nya strategier som akut behövs för förbättrad läkemedelsformuleringsdesign.
Gruppmedlemmar
Publikationer
A perspective on the apparent pKa of ionizable lipids in mRNA-LNPs
Ingår i Journal of Controlled Release, 2025
Ingår i European Journal of Pharmaceutical Sciences, 2024
- DOI för Analysis of stabilization mechanisms in β-lactoglobulin-based amorphous solid dispersions by experimental and computational approaches
- Ladda ner fulltext (pdf) av Analysis of stabilization mechanisms in β-lactoglobulin-based amorphous solid dispersions by experimental and computational approaches
Ingår i Journal of Controlled Release, 2024
- DOI för Drug solubilization in dog intestinal fluids with and without administration of lipid-rich formulations
- Ladda ner fulltext (pdf) av Drug solubilization in dog intestinal fluids with and without administration of lipid-rich formulations
Ingår i Molecular Pharmaceutics, s. 5261-5271, 2024
- DOI för Effect of Data Quality and Data Quantity on the Estimation of Intrinsic Solubility: Analysis Based on a Single-Source Data Set
- Ladda ner fulltext (pdf) av Effect of Data Quality and Data Quantity on the Estimation of Intrinsic Solubility: Analysis Based on a Single-Source Data Set
Ingår i Chemistry and Physics of Lipids, 2024
- DOI för Molecular dynamics simulations of lipid composition and its impact on structural and dynamic properties of skin membrane
- Ladda ner fulltext (pdf) av Molecular dynamics simulations of lipid composition and its impact on structural and dynamic properties of skin membrane
Ingår i Journal of Computer-Aided Molecular Design, 2024
- DOI för Molecular dynamics study on micelle-small molecule interactions: developing a strategy for an extensive comparison
- Ladda ner fulltext (pdf) av Molecular dynamics study on micelle-small molecule interactions: developing a strategy for an extensive comparison
Ingår i Molecular Pharmaceutics, s. 451-460, 2023
- DOI för Molecular Dynamics Simulations of Self-Assembling Colloids in Fed-State Human Intestinal Fluids and Their Solubilization of Lipophilic Drugs
- Ladda ner fulltext (pdf) av Molecular Dynamics Simulations of Self-Assembling Colloids in Fed-State Human Intestinal Fluids and Their Solubilization of Lipophilic Drugs
Ingår i International Journal of Biological Macromolecules, 2023
- DOI för Numerical simulation of peristalsis to study co-localization and intestinal distribution of a macromolecular drug and permeation enhancer
- Ladda ner fulltext (pdf) av Numerical simulation of peristalsis to study co-localization and intestinal distribution of a macromolecular drug and permeation enhancer
Ingår i Nanoscale, s. 19180-19195, 2023
- DOI för Revealing the interaction between peptide drugs and permeation enhancers in the presence of intestinal bile salts
- Ladda ner fulltext (pdf) av Revealing the interaction between peptide drugs and permeation enhancers in the presence of intestinal bile salts
Ingår i Molecular Pharmaceutics, s. 904-917, 2022
- DOI för Aggregation Behavior of Structurally Similar Therapeutic Peptides Investigated by H-1 NMR and All-Atom Molecular Dynamics Simulations
- Ladda ner fulltext (pdf) av Aggregation Behavior of Structurally Similar Therapeutic Peptides Investigated by H-1 NMR and All-Atom Molecular Dynamics Simulations
Ingår i Processes, s. 29, 2022
- DOI för Explicit-pH Coarse-Grained Molecular Dynamics Simulations Enable Insights into Restructuring of Intestinal Colloidal Aggregates with Permeation Enhancers
- Ladda ner fulltext (pdf) av Explicit-pH Coarse-Grained Molecular Dynamics Simulations Enable Insights into Restructuring of Intestinal Colloidal Aggregates with Permeation Enhancers
Ingår i Molecular Pharmaceutics, s. 124-137, 2022
- DOI för In Silico-Based Experiments on Mechanistic Interactions between Several Intestinal Permeation Enhancers with a Lipid Bilayer Model
- Ladda ner fulltext (pdf) av In Silico-Based Experiments on Mechanistic Interactions between Several Intestinal Permeation Enhancers with a Lipid Bilayer Model
Stabilizing Mechanisms of β-Lactoglobulin in Amorphous Solid Dispersions of Indomethacin
Ingår i Molecular Pharmaceutics, s. 3922-3933, 2022
- DOI för Stabilizing Mechanisms of β-Lactoglobulin in Amorphous Solid Dispersions of Indomethacin
- Ladda ner fulltext (pdf) av Stabilizing Mechanisms of β-Lactoglobulin in Amorphous Solid Dispersions of Indomethacin
Ingår i Journal of Pharmaceutical Sciences, s. 176-185, 2021
- DOI för Molecular dynamics simulations reveal membrane interactions for poorly water-soluble drugs: impact of bile solubilization and drug aggregation
- Ladda ner fulltext (pdf) av Molecular dynamics simulations reveal membrane interactions for poorly water-soluble drugs: impact of bile solubilization and drug aggregation
Sustainability in drug discovery
Ingår i Medicine in Drug Discovery, 2021
- DOI för Sustainability in drug discovery
- Ladda ner fulltext (pdf) av Sustainability in drug discovery
Ingår i Angewandte Chemie International Edition, s. 2069-2073, 2021
- DOI för TIRF Microscopy‐Based Monitoring of Drug Permeation Across a Lipid Membrane Supported on Mesoporous Silica
- Ladda ner fulltext (pdf) av TIRF Microscopy‐Based Monitoring of Drug Permeation Across a Lipid Membrane Supported on Mesoporous Silica
Influence of Bile Composition on Membrane Incorporation of Transient Permeability Enhancers
Ingår i Molecular Pharmaceutics, s. 4226-4240, 2020
- DOI för Influence of Bile Composition on Membrane Incorporation of Transient Permeability Enhancers
- Ladda ner fulltext (pdf) av Influence of Bile Composition on Membrane Incorporation of Transient Permeability Enhancers
Ingår i Journal of Computational Chemistry, s. 1564-1569, 2020
Ingår i Molecular Pharmaceutics, s. 3837-3844, 2020
- DOI för Molecular Dynamics Simulations on Interindividual Variability of Intestinal Fluids: Impact on Drug Solubilization
- Ladda ner fulltext (pdf) av Molecular Dynamics Simulations on Interindividual Variability of Intestinal Fluids: Impact on Drug Solubilization
Ingår i AAPS PharmSciTech, 2019
- DOI för Aggregation Behavior of Medium Chain Fatty Acids Studied by Coarse-Grained Molecular Dynamics Simulation
- Ladda ner fulltext (pdf) av Aggregation Behavior of Medium Chain Fatty Acids Studied by Coarse-Grained Molecular Dynamics Simulation
Ingår i European journal of pharmaceutics and biopharmaceutics, s. 46-55, 2019
- DOI för Molecular simulation as a computational pharmaceutics tool to predict drug solubility, solubilization processes and partitioning
- Ladda ner fulltext (pdf) av Molecular simulation as a computational pharmaceutics tool to predict drug solubility, solubilization processes and partitioning
Ingår i International Journal of Pharmaceutics, s. 185-193, 2018
- DOI för Computational prediction of drug solubility in water-based systems: qualitative and quantitative approaches used in the current drug discovery and development setting
- Ladda ner fulltext (pdf) av Computational prediction of drug solubility in water-based systems: qualitative and quantitative approaches used in the current drug discovery and development setting
Ingår i Journal of Physical Chemistry B, s. 10869-10881, 2017
- DOI för Characterization of Solubilizing Nanoaggregates Present in Different Versions of Simulated Intestinal Fluid
- Ladda ner fulltext (pdf) av Characterization of Solubilizing Nanoaggregates Present in Different Versions of Simulated Intestinal Fluid
Ingår i Journal of Controlled Release, s. 193-202, 2017
- DOI för Mechanism-based selection of stabilization strategy for amorphous formulations: Insights into crystallization pathways
- Ladda ner fulltext (pdf) av Mechanism-based selection of stabilization strategy for amorphous formulations: Insights into crystallization pathways
Ingår i Molecular Pharmaceutics, s. 4145-4153, 2017
- DOI för Molecular Structuring and Phase Transition of Lipid-Based Formulations upon Water Dispersion: A Coarse-Grained Molecular Dynamics Simulation Approach
- Ladda ner fulltext (pdf) av Molecular Structuring and Phase Transition of Lipid-Based Formulations upon Water Dispersion: A Coarse-Grained Molecular Dynamics Simulation Approach
Ingår i Langmuir, s. 12732-12740, 2016
- DOI för Partitioning into Colloidal Structures of Fasted State Intestinal Fluid Studied by Molecular Dynamics Simulations
- Ladda ner fulltext (pdf) av Partitioning into Colloidal Structures of Fasted State Intestinal Fluid Studied by Molecular Dynamics Simulations
Kontakt
- Besöksadress: BMC, Husargatan 3, A1:2, A2:2, A3:3, B3:3, B3:4, C2:2
- Brev- och paketadress: Box 580, 751 23 Uppsala