Chen et al.: Interfacial behaviour of short-chain fluorocarbon surfactants at the n-hexane/water interface: a molecular dynamics study ##FluorocarbonSurfactant##MolecularDynamicsSimulation##IGMH... ##IUCrhttps://journals.iucr.org/paper?S205322962400528X
Interfacial behaviour of short-chain fluorocarbon surfactants at the n-hexane/water interface: a molecular dynamics study
Molecular dynamics techniques have been employed to model the behaviour of potassium perfluorobutylsulfonate (PFBS) at the n-hexane/water interface, aiming to investigate the efficacy of short-chain fluorocarbon surfactants in enhancing oil recovery.
journals.iucr.org
June 19, 2024 at 12:00 AM
Chen et al.: Interfacial behaviour of short-chain fluorocarbon surfactants at the n-hexane/water interface: a molecular dynamics study ##FluorocarbonSurfactant##MolecularDynamicsSimulation##IGMH... ##IUCrhttps://journals.iucr.org/paper?S205322962400528X
🔎 We screened 100 compounds derived from Traditional Chinese Medicine (TCM) using molecular docking, ADMET profiling, molecular dynamics simulation, and MM/GBSA analysis to identify potential natural inhibitors.
#MolecularDocking #ADMET #MolecularDynamicsSimulation #FreeEnergy
#MolecularDocking #ADMET #MolecularDynamicsSimulation #FreeEnergy
May 19, 2026 at 2:47 AM
🔎 We screened 100 compounds derived from Traditional Chinese Medicine (TCM) using molecular docking, ADMET profiling, molecular dynamics simulation, and MM/GBSA analysis to identify potential natural inhibitors.
#MolecularDocking #ADMET #MolecularDynamicsSimulation #FreeEnergy
#MolecularDocking #ADMET #MolecularDynamicsSimulation #FreeEnergy
The first crystal structure of a bacterial guanosine 5′-monophosphate synthetase complexed with xanthine 5′-monophosphate is reported #AlphaFold2 #GuanosineMonophosphateSynthetase #MolecularDynamicsSimulation doi.org/10.1107/S205...
October 21, 2024 at 1:33 PM
The first crystal structure of a bacterial guanosine 5′-monophosphate synthetase complexed with xanthine 5′-monophosphate is reported #AlphaFold2 #GuanosineMonophosphateSynthetase #MolecularDynamicsSimulation doi.org/10.1107/S205...
Naoki Nemoto et al.: Crystal structure of guanosine 5′-monophosphate synthetase from the thermophilic bacterium Thermus thermophilus HB8 ##MolecularDynamicsSimulation##GuanosineMonophosphateSynthetase@uectokyo...##IUCrhttps://journals.iucr.org/paper?S2053230X2400877X
Crystal structure of guanosine 5′-monophosphate synthetase from the thermophilic bacterium Thermus thermophilus HB8
Guanosine 5′-monophosphate (GMP) synthetase (GuaA) catalyzes the last step of GMP synthesis in the purine nucleotide biosynthetic pathway. In this study, the crystal structure of an XMP-bound form of GuaA from the thermophilic bacterium T. thermophilus HB8 was determined at a resolution of 2.20 Å and that of an apo form was determined at 2.10 Å resolution.
journals.iucr.org
September 19, 2024 at 12:00 AM
Naoki Nemoto et al.: Crystal structure of guanosine 5′-monophosphate synthetase from the thermophilic bacterium Thermus thermophilus HB8 ##MolecularDynamicsSimulation##GuanosineMonophosphateSynthetase@uectokyo...##IUCrhttps://journals.iucr.org/paper?S2053230X2400877X
Discover Wedelolactone (WDL), a natural PDE4 inhibitor from Eclipta prostrata. Safe, effective topical psoriasis therapy with clinical potential.
amm-journal.org/index.php/20...
#Ecliptaprostrata #Wedelolactone #Phosphodiesterase4inhibitor #Psoriasis #Moleculardynamicssimulation
amm-journal.org/index.php/20...
#Ecliptaprostrata #Wedelolactone #Phosphodiesterase4inhibitor #Psoriasis #Moleculardynamicssimulation
Discovery of wedelolactone from Eclipta Prostrata (L.) Linn. as a natural PDE4 inhibitor with potent anti-psoriasis effects
Discover Wedelolactone (WDL), a natural PDE4 inhibitor from Eclipta prostrata. Safe, effective topical psoriasis therapy with clinical potential.
amm-journal.org
May 15, 2025 at 12:58 PM
Discover Wedelolactone (WDL), a natural PDE4 inhibitor from Eclipta prostrata. Safe, effective topical psoriasis therapy with clinical potential.
amm-journal.org/index.php/20...
#Ecliptaprostrata #Wedelolactone #Phosphodiesterase4inhibitor #Psoriasis #Moleculardynamicssimulation
amm-journal.org/index.php/20...
#Ecliptaprostrata #Wedelolactone #Phosphodiesterase4inhibitor #Psoriasis #Moleculardynamicssimulation
Research : doi.org/10.1039/D5CP...
@rsc.org
#congenitalhypothyroidism #diseaseswithcomputationalchemistry #humaniodotyrosinedeiodinase #moleculardynamicssimulation #qmmmcalculations
@rsc.org
#congenitalhypothyroidism #diseaseswithcomputationalchemistry #humaniodotyrosinedeiodinase #moleculardynamicssimulation #qmmmcalculations
Structural and catalytic consequences of active-site vs. distal mutations in human dehalogenase: insights from molecular dynamics simulations
Congenital hypothyroidism can result from mutations in human iodotyrosine deiodinase (hIYD), which catalyzes the deiodination of iodotyrosines (I-Tyr), a key step in thyroid hormone synthesis. Three…
doi.org
April 17, 2026 at 12:09 PM