Atomistic simulations of a POPC / POPC+cholesterol membrane with different simulation parameters
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1-Methyl-1-Nitroso Urea Reaction with Hydroxide Anion Intrinsic Reaction Coordinate
The intrinsic reaction coordinate for the reaction between hydroxide anion and 1-methyl-1-nitroso urea in water is depicted. The calculation should be regarded as preliminary since, a counter ion is
NIAID Data Ecosystem30
Substrate binding and inhibition mechanism of norepinephrine transporter
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
PDB: 1FSK - Bet v 1-A allergen from birch pollen in complex with mAb BV16: (313K, 40°C, 100 ns) - RMSD, SASA, RMSF, Rg, H-bonds
PDB: 1FSK - Bet v 1-A allergen from birch pollen in complex with mAb BV16: (313K, 40°C, 100 ns) - RMSD, SASA, RMSF, Rg, H-bonds
Harvard Dataverse2024-08-09 更新00
Fraction of near-native FKBP51-FK506 geometries obtained in RP-REMD-DOCK and MD simulations.
Fraction of near-native FKBP51-FK506 geometries obtained in RP-REMD-DOCK and MD simulations.
NIAID Data Ecosystem20
Pub1-PRE experimental data.zip
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
