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Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations

✍ Scribed by Geva, Eitan; Shi, Qiang; Voth, Gregory A.


Book ID
121743324
Publisher
American Institute of Physics
Year
2001
Tongue
English
Weight
346 KB
Volume
115
Category
Article
ISSN
0021-9606

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## Abstract With today's available computer power, free energy calculations from equilibrium molecular dynamics simulations β€œvia counting” become feasible for an increasing number of reactions. An example is the dimerization reaction of transmembrane alpha‐helices. If an extended simulation of the