Abstract
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.
| Original language | English |
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| Qualification | Doctor |
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| Supervisors/Advisors |
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| Award date | 2006 Dec 11 |
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| ISBN (Print) | 91-7422-130-2 |
| Publication status | Published - 2006 |
Bibliographical note
Defence detailsDate: 2006-12-11
Time: 13:15
Place: Kemicentrum, Auditorium B.
External reviewer(s)
Name: Bratko, Dusan
Title: Professor
Affiliation: Virginia Commonwealth University
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The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
Subject classification (UKÄ)
- Theoretical Chemistry (including Computational Chemistry)
Free 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