Structure Ensemble of the First Two RNA Recognition Motif Domains of a Poly(U) Binding Protein from Paramagnetic Relaxation Enhancement and Molecular Simulation Guan

Figshare2016-04-21 更新10

Prediction of molecular interaction of Phosphodiesterase 10A inhibition by natural compounds: insights from structure-based screening and molecular dynamics simulations

PDE10A抑制剂虚拟筛选

分子动力学模拟

Phosphodiesterase 10 A (PDE10A) is an enzyme that regulates cyclic adenosine monophosphate (cAMP) and cyclic guanosine monophosphate (cGMP) levels in the brain, particularly in the striatum, which pla

NIAID Data Ecosystem00

Substrate binding and inhibition mechanism of norepinephrine transporter

分子动力学模拟

神经递质转运蛋白抑制剂

MD simulations was performed to validate the stability of the docking pose of radafaxine. The solvated MD system of NET complexed with radafaxine was constructed. Protonation states of residues were a

Figshare2024-08-15 更新10

Crystallization of clathrate hydrates from amorphous THF-water solutions

笼形水合物结晶

分子动力学模拟

Understanding clathrate hydrate formation and stability is an urgent issue due to their environmental importance. However, a fundamental understanding of the molecular processes...

B2FIND00

Solubility parameters of organic liquids obtained from MD simulations

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