Preprint
Aug 2026
Beyond second-long trajectory of the Trp-cage peptide generated using a Kinetic Monte Carlo model derived from molecular dynamics
A kinetic Monte Carlo modeling approach to describe the stochastic dynamics of a peptide molecule spanning nanosecond to second timescales is presented, and it is shown that with the correlations built-in, the KMC model closely matches MD.
A. Chatterjee, Rishav Deb, G. Thapa et al.
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