"Microcanonical replica exchange molecular dynamics simulation of prote" by Parimal Kar, Walter Nadler et al.
 

Microcanonical replica exchange molecular dynamics simulation of proteins

Document Type

Article

Publication Date

11-18-2009

Abstract

We present microcanonical replica exchange molecular dynamics simulations as an alternative to canonical ones. Its advantage is the easily tunable high acceptance rate for replica exchange. We present the theory, comment on its actual implementation, and demonstrate its application for a common test case, the trp-cage protein. © 2009 The American Physical Society.

Publication Title

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

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