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Photo Mikael Lund

Mikael Lund

Professor

Photo Mikael Lund

Electrostatic Interactions In and Between Biomolecules

Author

  • Mikael Lund

Summary, in English

Electrostatic interactions in bio-molecular systems are important not only in the living cell but also in more technical applications. Using molecular simulation as well as approximate theories the properties of a number of aqueous protein solutions have been studied. This includes interactions with other proteins, protons, charged membranes as well as flexible polyelectrolytes. The focus is on electrostatic interactions and special attention is put on charge regulation. I.e. how the protonation state of a biomolecule is influenced by nearby charged species. We show that this gives an important contribution to the free energy and that the mechanism can be accounted for by a simple statistical mechanical model. In particular we introduce the concept of protein capacitance that is the key intrinsic property for quantifying the charge regulation.

Department/s

  • Computational Chemistry

Publishing year

2006

Language

English

Document type

Dissertation

Publisher

Theoretical Chemistry, Lund University

Topic

  • Theoretical Chemistry (including Computational Chemistry)

Keywords

  • Theoretical chemistry
  • quantum chemistry
  • Fysikalisk kemi
  • Physical chemistry
  • Protein-protein interactions
  • Molecular modelling
  • Proton binding
  • Protein electrostatics
  • Monte Carlo simulation
  • Charge regulation
  • Teoretisk kemi
  • kvantkemi

Status

Published

Supervisor

  • Bo Jönsson

ISBN/ISSN/Other

  • ISBN: 91-7422-130-2

Defence date

11 December 2006

Defence time

13:15

Defence place

Kemicentrum, Auditorium B.

Opponent

  • Dusan Bratko (Professor)