HIGHLIGHTS
- who: Vojtech Spiwok from the (UNIVERSITY) have published the article: Analysis of the Results of Metadynamics Simulations by metadynminer and metadynminer3d, in the Journal: (JOURNAL)
SUMMARY
Packages metadynminer and metadynminer3d use the results of metadynamics simulations to calculate the free_energy surface of the molecular system. The most favored states (states most populated in reality) correspond to minima on the free_energy surface. The state with the lowest free_energy is the most populated state in the reality, i.e., the folded 3D structure of the protein. The simulation starts from the state B. After 500 . . .
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