Purpose We report for the first time that co-dissolved rosiglitazone and ibuprofen mutually enhance their aqueous solubility; the study was designed to quantify this phenomenon and clarify its origin.

NIAID Data Ecosystem20

Molecular dynamics simulation data of regulatory ACT domain monomer of human phenylalanine hydroxylase (PAH)

分子相互作用模拟

酶动力学机制研究

Raw data of molecular dynamics simulations of regulatory ACT domain monomer. binding.zip : simulation starting from 21 monomer conformations with 19 Phe ligand bound.zip</stron

Zenodo2020-08-01 更新00

Additional file 3: of Three-dimensional structure model and predicted ATP interaction rewiring of a deviant RNA ligase 2

蛋白质结构预测

分子相互作用模拟

ITasser threading of DpRNL on 3QWU. Atomic coordinates of DpRNL and 3QWU model. (PDB 11 kb)

NIAID Data Ecosystem50

PDB: 1S78, Erb (HER-2) in complex with pertuzumab (310K, 37°C, 100 ns)

分子相互作用模拟

药物设计

Molecular Dynamics Simulations (100 nanoseconds) of Erb (HER-2) in complex with pertuzumab at 310K (37°C). Includes PDB files obtained every 50 ns.

NIAID Data Ecosystem00