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Issue 33, 2011
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Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations

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Abstract

In this work we show how the ab initio determination of van der Waals coefficients within time-dependent density functional theory can be used to build efficient and accurate atomistic models that describe the long-range interactions of proteins with other proteins and of proteins with semi-conducting surfaces. The model parameters are fitted so that they reproduce the ab initio van der Waals coefficients of amino acids and dipeptides. We then assess the quality of our results by comparing ab initio van der Waals coefficients for larger peptides with the coefficients yielded by the models. The different sets of parameters can be easily incorporated in current empirical force field methods, thus providing an essential ingredient for molecular dynamics simulations of proteins close to surfaces.

Graphical abstract: Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations

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Publication details

The article was received on 10 Mar 2011, accepted on 22 Jun 2011 and first published on 25 Jul 2011


Article type: Paper
DOI: 10.1039/C1CP20719A
Citation: Phys. Chem. Chem. Phys., 2011,13, 15055-15061
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    Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations

    M. J. T. Oliveira, S. Botti and M. A. L. Marques, Phys. Chem. Chem. Phys., 2011, 13, 15055
    DOI: 10.1039/C1CP20719A

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