A simulated cooling process for proteins

M. Tesch, K. Schulten

Research output: Contribution to journalArticlepeer-review

Abstract

We have developed a molecular dynamics simulation method to cool proteins in. The method uses a stochastic boundary layer which surrounds the protein and simulates a contact with a coolant. The atoms in this layer are subject to fluctuating and dissipative forces and follow a prescribed temperature schedule. In this arrangement the protein is cooled from the boundary into the interior. The temperature change can be described by the heat conduction equation assuming a thermal diffusivity D=7×10-4 cm2 s-1. We have applied the cooling method suggested to a segment of the photosynthetic reaction center of Rhodopseudomonas viridis. Cooling leads to a contraction of this structure, evidenced by a decrease in the radius of gyration.

Original languageEnglish (US)
Pages (from-to)97-102
Number of pages6
JournalChemical Physics Letters
Volume169
Issue number1-2
DOIs
StatePublished - May 25 1990

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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