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Computer Simulation of Photoinduced Molecular Motion and Reactivity

✍ Scribed by Marco Garavelli; Fernando Bernardi; Michael A. Roob; Massimo Olivucci

Publisher
John Wiley and Sons
Year
2010
Weight
24 KB
Volume
33
Category
Article
ISSN
0931-7597

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We have performed 128 folding and 45 unfolding molecular dynamics runs of chymotrypsin inhibitor 2 (CI2) with an implicit solvation model for a total simulation time of 0.4 microseconds. Folding requires that the three-dimensional structure of the native state is known. It was simulated at 300 K by