相关数据集
Differentially stressed DLPC bilayer
DLPC (C12:0 PC) bilayer with 80 lipids in one leaflet and 70 lipids in the opposite leaflet. The bilayer was simulated in all-atom representation with NAMD and the CHARMM36 lipid force field for 250 n
Zenodo2024-05-20 更新10
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
Putidaredoxin-Binding Stablilizes an Active Conformer of Cytochrome P450cam in its Reduced State; Crystal Structure of Mutant(109K) Cytochrome P450cam
Putidaredoxin-Binding Stablilizes an Active Conformer of Cytochrome P450cam in its Reduced State; Crystal Structure of Mutant(109K) Cytochrome P450cam
NIAID Data Ecosystem00
Hydrogen bonding data from molecular dynamics simulations.
Hydrogen bonding data from molecular dynamics simulations.
Figshare2025-05-05 更新10
MM/GBSA binding free energy composition. Major contributions are highlighted in bold text. MM contributions: Molecular mechanics contributions represent the internal and intermolecular energies of the molecular system in a vacuum or in an explicit solvent. PB contributions: The Poisson-Boltzmann equation is used to represent solvation effects, particularly electrostatic solvation, utilizing an implicit solvent model. It is calculated as: ΔG = ΔGMM +ΔGPB. The Cluster Fracc. The column represents the percentage of time that the cluster is present in the entire 300 ns trajectory.
MM/GBSA binding free energy composition. Major contributions are highlighted in bold text. MM contributions: Molecular mechanics contributions represent the internal and intermolecular energies of the
NIAID Data Ecosystem10
