@khodov.bsky.social
Our study examines the reaction between flufenamic acid (FFA) and CO₂ in supercritical CO₂ solutions. The reaction occurs through the carboxyl group, producing a stable product. During crystallization, FFA transforms into a distinct polymorphic form. #Chemistry #CO2 #NMR doi.org/10.1016/j.mo...
October 17, 2025 at 5:48 AM
Our study examines the reaction between flufenamic acid (FFA) and CO₂ in supercritical CO₂ solutions. The reaction occurs through the carboxyl group, producing a stable product. During crystallization, FFA transforms into a distinct polymorphic form. #Chemistry #CO2 #NMR doi.org/10.1016/j.mo...
📢 New review from our group!
We discuss the structural features, polymorphic forms, and design strategies for advanced solid forms of bicalutamide, linking molecular insights with formulation approaches.
#Polymorphism #PharmaceuticalSciences #Bicalutamide #NMR #NMRchat
🔗 doi.org/10.3390/mole...
We discuss the structural features, polymorphic forms, and design strategies for advanced solid forms of bicalutamide, linking molecular insights with formulation approaches.
#Polymorphism #PharmaceuticalSciences #Bicalutamide #NMR #NMRchat
🔗 doi.org/10.3390/mole...
September 22, 2025 at 5:43 AM
📢 New review from our group!
We discuss the structural features, polymorphic forms, and design strategies for advanced solid forms of bicalutamide, linking molecular insights with formulation approaches.
#Polymorphism #PharmaceuticalSciences #Bicalutamide #NMR #NMRchat
🔗 doi.org/10.3390/mole...
We discuss the structural features, polymorphic forms, and design strategies for advanced solid forms of bicalutamide, linking molecular insights with formulation approaches.
#Polymorphism #PharmaceuticalSciences #Bicalutamide #NMR #NMRchat
🔗 doi.org/10.3390/mole...
New study in Journal of Molecular Liquids: ML predicts NMR chemical shifts for metal complexes (45Sc, 49Ti, 89Y, 91Zr, 139La). CatBoost+RDKit ≈7% RMSE (Sc/Y/La); SHAP highlights key features. Read: doi.org/10.1016/j.mo... #NMR #MachineLearning #TransitionMetals
August 29, 2025 at 11:07 AM
New study in Journal of Molecular Liquids: ML predicts NMR chemical shifts for metal complexes (45Sc, 49Ti, 89Y, 91Zr, 139La). CatBoost+RDKit ≈7% RMSE (Sc/Y/La); SHAP highlights key features. Read: doi.org/10.1016/j.mo... #NMR #MachineLearning #TransitionMetals
New paper out! 📄
We refined our single-NOESY method for bicalutamide in scCO₂.
Result: 24% open / 76% closed conformers — consistent with earlier work ✅ Robust methodology confirmed.
#NMR #NOESY #StructuralChemistry #DrugDesign
🔗 doi.org/10.1016/j.mo...
We refined our single-NOESY method for bicalutamide in scCO₂.
Result: 24% open / 76% closed conformers — consistent with earlier work ✅ Robust methodology confirmed.
#NMR #NOESY #StructuralChemistry #DrugDesign
🔗 doi.org/10.1016/j.mo...
August 19, 2025 at 10:46 AM
New paper out! 📄
We refined our single-NOESY method for bicalutamide in scCO₂.
Result: 24% open / 76% closed conformers — consistent with earlier work ✅ Robust methodology confirmed.
#NMR #NOESY #StructuralChemistry #DrugDesign
🔗 doi.org/10.1016/j.mo...
We refined our single-NOESY method for bicalutamide in scCO₂.
Result: 24% open / 76% closed conformers — consistent with earlier work ✅ Robust methodology confirmed.
#NMR #NOESY #StructuralChemistry #DrugDesign
🔗 doi.org/10.1016/j.mo...
🚀 New review out in Biophysical Reviews:
“Machine learning interatomic potentials in biomolecular modeling: principles, architectures, and applications”
🔗 doi.org/10.1007/s125...
#MLIPs #Biophysics #MolecularDynamics #DrugDiscovery #AI
“Machine learning interatomic potentials in biomolecular modeling: principles, architectures, and applications”
🔗 doi.org/10.1007/s125...
#MLIPs #Biophysics #MolecularDynamics #DrugDiscovery #AI
Machine learning interatomic potentials in biomolecular modeling: principles, architectures, and applications - Biophysical Reviews
Classical force fields remain widely used in molecular modeling due to their efficiency but fail to accurately capture reactivity and complex environments. Quantum mechanical methods like DFT offer hi...
doi.org
August 19, 2025 at 10:29 AM
🚀 New review out in Biophysical Reviews:
“Machine learning interatomic potentials in biomolecular modeling: principles, architectures, and applications”
🔗 doi.org/10.1007/s125...
#MLIPs #Biophysics #MolecularDynamics #DrugDiscovery #AI
“Machine learning interatomic potentials in biomolecular modeling: principles, architectures, and applications”
🔗 doi.org/10.1007/s125...
#MLIPs #Biophysics #MolecularDynamics #DrugDiscovery #AI
Our team has a new paper in JML! ✨
Using 1D NOESY & quantum chemistry in supercritical CO₂, we explored how pressure & temperature shift bicalutamide between “closed” and “open” conformers — key for solid form design in pharma.
🔗 doi.org/10.1016/j.mo...
#NMR #SupercriticalCO2 #PharmaScience
Using 1D NOESY & quantum chemistry in supercritical CO₂, we explored how pressure & temperature shift bicalutamide between “closed” and “open” conformers — key for solid form design in pharma.
🔗 doi.org/10.1016/j.mo...
#NMR #SupercriticalCO2 #PharmaScience
August 19, 2025 at 10:01 AM
Our team has a new paper in JML! ✨
Using 1D NOESY & quantum chemistry in supercritical CO₂, we explored how pressure & temperature shift bicalutamide between “closed” and “open” conformers — key for solid form design in pharma.
🔗 doi.org/10.1016/j.mo...
#NMR #SupercriticalCO2 #PharmaScience
Using 1D NOESY & quantum chemistry in supercritical CO₂, we explored how pressure & temperature shift bicalutamide between “closed” and “open” conformers — key for solid form design in pharma.
🔗 doi.org/10.1016/j.mo...
#NMR #SupercriticalCO2 #PharmaScience
🧬 Excited to share our latest review published in Biophysical Reviews!
"The interaction of small molecules with phospholipid membranes studied by solid-state NMR and molecular dynamics simulation"
📖 doi.org/10.1007/s125...
#biophysics #NMR #membranes #MDsimulation #pharmacology
"The interaction of small molecules with phospholipid membranes studied by solid-state NMR and molecular dynamics simulation"
📖 doi.org/10.1007/s125...
#biophysics #NMR #membranes #MDsimulation #pharmacology
July 31, 2025 at 7:39 AM
🧬 Excited to share our latest review published in Biophysical Reviews!
"The interaction of small molecules with phospholipid membranes studied by solid-state NMR and molecular dynamics simulation"
📖 doi.org/10.1007/s125...
#biophysics #NMR #membranes #MDsimulation #pharmacology
"The interaction of small molecules with phospholipid membranes studied by solid-state NMR and molecular dynamics simulation"
📖 doi.org/10.1007/s125...
#biophysics #NMR #membranes #MDsimulation #pharmacology
Excited to announce our new paper in The Journal of Physical Chemistry Letters! 🎉 We reveal two distinct phase states of flufenamic acid inside cellulose aerogels—an amorphous phase in the pores and a liquid-like phase on the surface. doi.org/10.1021/acs....
#Nanocellulose #NMR #MaterialsScience
#Nanocellulose #NMR #MaterialsScience
June 26, 2025 at 6:39 AM
Excited to announce our new paper in The Journal of Physical Chemistry Letters! 🎉 We reveal two distinct phase states of flufenamic acid inside cellulose aerogels—an amorphous phase in the pores and a liquid-like phase on the surface. doi.org/10.1021/acs....
#Nanocellulose #NMR #MaterialsScience
#Nanocellulose #NMR #MaterialsScience