Understanding protein-surface interactions at the atomistic level through the synergistic development of experimental and molecular simulation methods

T. Abramyan, G. Collier, T. G. Kucukkal, X. Li, J. A. Snyder, A. A. Thyparambil, N. A. Vellore, Y. Wei, J. A. Yancey, S. J. Stuart, R. A. Latour

Research output: Chapter in Book/Report/Conference proceedingConference contribution

5 Citations (Scopus)

Abstract

Despite decades of study, relatively little is yet understood regarding the molecular-level events that mediate proteinsurface interactions. Experimental methods alone are generally too limited to provide the atomistic level of detail that is needed to characterize the molecular interactions that are involved. Molecular modeling methods, on the other hand, are inherently able to provide this capability. However, these computational methods require experimental data for tuning and validation before they can be confidently applied. In order to address this 'chicken-or-the-egg' type of problem, we are working on the synergistic development of experimental methods to provide the kinds of data that are needed to both tune and validate molecular simulation methods along with simulation methods that are needed for proper comparison with experimental results. The combination of these methods paves the way towards accurate prediction of protein adsorption behavior. Once developed, these methods have the potential to provide a valuable tool to help understand, predict, and control protein-surface interactions.

Original languageEnglish (US)
Title of host publicationProteins at Interfaces III State of the Art
PublisherAmerican Chemical Society
Pages197-228
Number of pages32
ISBN (Print)9780841227965
DOIs
StatePublished - Dec 12 2012

Publication series

NameACS Symposium Series
Volume1120
ISSN (Print)0097-6156
ISSN (Electronic)1947-5918

Fingerprint

Molecular modeling
Molecular interactions
Computational methods
Membrane Proteins
Tuning
Proteins
Adsorption

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

Abramyan, T., Collier, G., Kucukkal, T. G., Li, X., Snyder, J. A., Thyparambil, A. A., ... Latour, R. A. (2012). Understanding protein-surface interactions at the atomistic level through the synergistic development of experimental and molecular simulation methods. In Proteins at Interfaces III State of the Art (pp. 197-228). (ACS Symposium Series; Vol. 1120). American Chemical Society. https://doi.org/10.1021/bk-2012-1120.ch009

Understanding protein-surface interactions at the atomistic level through the synergistic development of experimental and molecular simulation methods. / Abramyan, T.; Collier, G.; Kucukkal, T. G.; Li, X.; Snyder, J. A.; Thyparambil, A. A.; Vellore, N. A.; Wei, Y.; Yancey, J. A.; Stuart, S. J.; Latour, R. A.

Proteins at Interfaces III State of the Art. American Chemical Society, 2012. p. 197-228 (ACS Symposium Series; Vol. 1120).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abramyan, T, Collier, G, Kucukkal, TG, Li, X, Snyder, JA, Thyparambil, AA, Vellore, NA, Wei, Y, Yancey, JA, Stuart, SJ & Latour, RA 2012, Understanding protein-surface interactions at the atomistic level through the synergistic development of experimental and molecular simulation methods. in Proteins at Interfaces III State of the Art. ACS Symposium Series, vol. 1120, American Chemical Society, pp. 197-228. https://doi.org/10.1021/bk-2012-1120.ch009
Abramyan T, Collier G, Kucukkal TG, Li X, Snyder JA, Thyparambil AA et al. Understanding protein-surface interactions at the atomistic level through the synergistic development of experimental and molecular simulation methods. In Proteins at Interfaces III State of the Art. American Chemical Society. 2012. p. 197-228. (ACS Symposium Series). https://doi.org/10.1021/bk-2012-1120.ch009
Abramyan, T. ; Collier, G. ; Kucukkal, T. G. ; Li, X. ; Snyder, J. A. ; Thyparambil, A. A. ; Vellore, N. A. ; Wei, Y. ; Yancey, J. A. ; Stuart, S. J. ; Latour, R. A. / Understanding protein-surface interactions at the atomistic level through the synergistic development of experimental and molecular simulation methods. Proteins at Interfaces III State of the Art. American Chemical Society, 2012. pp. 197-228 (ACS Symposium Series).
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