An approach combining molecular dynamics (MD) simulations and laboratory experiments was applied to provide new theoretical insights into the chemical structure of polyamide (PA) thin-film composite (

Figshare2020-05-15 更新00

Simulations of nisin dimerization and membrane pore formation

分子动力学模拟

抗菌肽膜孔形成

Simulation trajectory files for nisin dimer and octamer simulations. Instructions for loading on VMD; Launch VMD cd to folder with dcd files File -> load visualization state if no visualizatio

NIAID Data Ecosystem00

Pub1-PRE experimental data.zip

蛋白质结构解析

分子动力学模拟

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

aANM data for the transition of a GroEL subunit between R�� and T forms(*).

构象动力学

结构生物学

(*)mT(k) and mR��(k) are the number of modes recruited at step k, starting from the respective states R�� and T; RMSD values are calculated using Eq. (3). A and B designate the respective states T and

Figshare2015-12-02 更新00

Evolution of the conformational dynamics of the molecular chaperone Hsp90

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