Description: Microcanonical Replica Exchange Molecular Dynamics Simulation of Proteins

This title appears in the Scientific Report : 2009

Microcanonical Replica Exchange Molecular Dynamics Simulation of Proteins

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...

Personal Name(s):	Kar, P.
	Nadler, W. / Hansmann, U.H.E.
Contributing Institute:	Jülich Supercomputing Center; JSC
Published in:	Physical review / E, 80 (2009) S. 056703
Imprint:	College Park, Md. APS 2009
Physical Description:	056703
DOI:	10.1103/PhysRevE.80.056703
Document Type:	Journal Article
Research Program:	Scientific Computing
Series Title:	Physical Review E 80
Subject (ZB):	J molecular biophysics molecular dynamics method proteins
Link:	Get full text OpenAccess OpenAccess
	Publikationsportal JuSER

Please use the identifier: http://dx.doi.org/10.1103/PhysRevE.80.056703 in citations.
Please use the identifier: http://hdl.handle.net/2128/9321 in citations.

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.