POPC 120 POPS 24 Na counterions CHARMM NBFIX REMOVED 298K
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prosECCo 75 paper related data
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2024-02-24
相关数据集
Molecular dynamics simulation trajectory of a cationic lipid bilayer: 75/25 mol% DMTAP/DMPC
System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 75 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 25 mol-%) lipids in water. N
Zenodo2020-12-31 更新50
Free Energy-based Refinement of DNA Force Field via Modification of Multiple Non-bonding Energy Terms
Relevant files of the benchmark DNA simulations. *.xtc --> truncated OPESE trajectory file. *.tar --> compressed initial structures. *.mdp --> GROMACS molecular dynamics parameter file. *.dat -->
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Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX
The optimisation of a peptide-capped glycine using the novel force field FFLUX is presented. FFLUX is a force field based on the machine-learning method kriging and the topological energy partitioning
Figshare2018-05-27 更新10
A Coarse-Grained Molecular Dynamics Approach to the Study of the Intrinsically Disordered Protein α‑Synuclein
Intrinsically disordered proteins (IDPs) are not well described by a single 3D conformation but by an ensemble of them, which makes their structural characterization especially challenging, both exper
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Snapshots and aggregation profiles derived from simulations B1 and B2.
Top view of initial (a) and final configurations of conf1 (b), and conf2 (c), in a 5:3:2 DPPC:DLiPC:CHOL ternary bilayer. The 32 H-ras proteins are colored in yellow, DPPC in red, DLiPC and CHOL in bl
Figshare2016-02-24 更新20
