Protein structural fluctuations during a period of 100 ps (original) (raw)

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• Published: 01 February 1979

Nature volume 277, page 578 (1979)Cite this article

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Abstract

A RECENT 9-ps molecular dynamics simulation1 of the bovine pancreatic trypsin inhibitor (PTI) at 295 K revealed a rich variety of motional phenomena at the atomic level on a picosecond time scale. To obtain information about longer time processes, and to characterise more accurately the short time results, a 96-ps dynamical simulation of PTI at an average temperature of 306 K has been completed with the techniques used previously1; an extended equilibration period of 72 ps before simulation served to eliminate internal stresses. Analysis of the present simulation has confirmed most of the conclusions of the earlier study but has shown in addition that there are significant features of the dynamics that can be observed only over a longer period, ∼100 ps.

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References

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Author notes

1. J. A. MCCAMMON
   Present address: Department of Chemistry, University of Houston, Houston, Texas, 77004

Authors and Affiliations

1. Department of Chemistry, Harvard University, Cambridge, Massachusetts, 02138
   M. KARPLUS & J. A. MCCAMMON

Authors

1. M. KARPLUS
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2. J. A. MCCAMMON
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KARPLUS, M., MCCAMMON, J. Protein structural fluctuations during a period of 100 ps.Nature 277, 578 (1979). https://doi.org/10.1038/277578a0

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• Received: 05 July 1978
• Accepted: 01 December 1978
• Published: 01 February 1979
• Issue Date: 15 February 1979
• DOI: https://doi.org/10.1038/277578a0

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