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Prebound State Discovered in the Unbinding Pathway of Fluorinated Variants of the Trypsin-BPTI Complex Using Random Acceleration Molecular Dynamics Simulations.
Leon Wehrhan
Bettina G. Keller
Published in:
J. Chem. Inf. Model. (2024)
Keyphrases
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data analysis
complex systems
molecular dynamics simulations
state space
motion field
finite element