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200 ns 64:64 POPE bilayer hydrated with 5000 TIP3P waters.
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创建时间：
2023-10-26
相关数据集
Datasets for the Tiwary Lab contribution to the NIST JARVIS database
ala2.zip: test -- Alanine dipeptide in vacuum, simulated using GROMACS 2020.2 at 450 K using the amber99sb-ildn force field for 1 microsecond, unbiased ref -- Alanine dipeptide in vacuum, simulated us
Zenodo2023-06-07 更新70
MD simulation trajectory data for "An Evaluation of Force Field Accuracy for the Mini-Protein Chignolin using Markov State Models"
Molecular simulation trajectory data of the mini-protein chignolin, as described in the manuscript: An Evaluation of Force Field Accuracy for the Mini-Protein Chignolin using Markov State Models. T
NIAID Data Ecosystem10
MD simulation trajectory for POPC bilayer with 128 lipid molecules (CHARMM36, Gromacs 5.1)
Equilibrated POPC lipid bilayer ran with Gromacs 5.1.2 with CHARMM36 lipid forcefield. The simulation is composed of 128 POPC at full hydratation and ran for 500ns at 303K, data saved every 10ps. This
NIAID Data Ecosystem10
Chol 15% POPC core force field validation
POPC simulation parameterized with Sage2.2.1.aux.offxml Lipids: POPC/CHOLLipid count: 108 POPC (54 per leaflet) / 20 CHOL (10 per leaflet)Solvent: TIP3PSolvent count: 5120Ions: noIon Count: n/aTemper
NIAID Data Ecosystem20
Spearman correlation coefficients between the discrepancy functions (χ) and RMSD.
The correlations are estimated based on 22,5000 decoys generated in the forward MD simulations. The discrepancy function with ten different forms are for qmax = 0.6 Å-1.
Figshare2016-09-28 更新10
