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Fast Proton Titration Scheme for Multiscale Modeling of Protein Solutions

Reis Teixeira, Andre Azevedo; Lund, Mikael LU and Barroso da Silva, Fernando Luis (2010) In Journal of Chemical Theory and Computation 6(10). p.3259-3266
Abstract
Proton exchange between titratable amino acid residues and the surrounding solution gives rise to exciting electric processes in proteins. We present a proton titration scheme for studying acid-base equilibria in Metropolis Monte Carlo simulations where salt is treated at the Debye-Huckel level. The method, rooted in the Kirkwood model of impenetrable spheres, is applied on the three milk proteins alpha-lactalbumin, beta-lactoglobulin, and lactoferrin, for which we investigate the net-charge, molecular dipole moment, and charge capacitance. Over a wide range of pH and salt conditions, excellent agreement is found with more elaborate simulations where salt is explicitly included. The implicit salt scheme is orders of magnitude faster than... (More)
Proton exchange between titratable amino acid residues and the surrounding solution gives rise to exciting electric processes in proteins. We present a proton titration scheme for studying acid-base equilibria in Metropolis Monte Carlo simulations where salt is treated at the Debye-Huckel level. The method, rooted in the Kirkwood model of impenetrable spheres, is applied on the three milk proteins alpha-lactalbumin, beta-lactoglobulin, and lactoferrin, for which we investigate the net-charge, molecular dipole moment, and charge capacitance. Over a wide range of pH and salt conditions, excellent agreement is found with more elaborate simulations where salt is explicitly included. The implicit salt scheme is orders of magnitude faster than the explicit analog and allows for transparent interpretation of physical mechanisms. It is shown how the method can be expanded to multiscale modeling of aqueous salt solutions of many biomolecules with nonstatic charge distributions. Important examples are protein-protein aggregation, protein-polyelectrolyte complexation, and protein-membrane association. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Theory and Computation
volume
6
issue
10
pages
3259 - 3266
publisher
The American Chemical Society
external identifiers
  • wos:000282840600027
  • scopus:77957946626
ISSN
1549-9618
DOI
10.1021/ct1003093
language
English
LU publication?
yes
id
df02cb48-69e8-4e24-afd9-d50dedd82be8 (old id 1726064)
date added to LUP
2010-12-07 09:26:13
date last changed
2018-05-29 10:36:12
@article{df02cb48-69e8-4e24-afd9-d50dedd82be8,
  abstract     = {Proton exchange between titratable amino acid residues and the surrounding solution gives rise to exciting electric processes in proteins. We present a proton titration scheme for studying acid-base equilibria in Metropolis Monte Carlo simulations where salt is treated at the Debye-Huckel level. The method, rooted in the Kirkwood model of impenetrable spheres, is applied on the three milk proteins alpha-lactalbumin, beta-lactoglobulin, and lactoferrin, for which we investigate the net-charge, molecular dipole moment, and charge capacitance. Over a wide range of pH and salt conditions, excellent agreement is found with more elaborate simulations where salt is explicitly included. The implicit salt scheme is orders of magnitude faster than the explicit analog and allows for transparent interpretation of physical mechanisms. It is shown how the method can be expanded to multiscale modeling of aqueous salt solutions of many biomolecules with nonstatic charge distributions. Important examples are protein-protein aggregation, protein-polyelectrolyte complexation, and protein-membrane association.},
  author       = {Reis Teixeira, Andre Azevedo and Lund, Mikael and Barroso da Silva, Fernando Luis},
  issn         = {1549-9618},
  language     = {eng},
  number       = {10},
  pages        = {3259--3266},
  publisher    = {The American Chemical Society},
  series       = {Journal of Chemical Theory and Computation},
  title        = {Fast Proton Titration Scheme for Multiscale Modeling of Protein Solutions},
  url          = {http://dx.doi.org/10.1021/ct1003093},
  volume       = {6},
  year         = {2010},
}