Pairwise Decomposition of an MMGBSA Energy Function for Computational Protein Design

Abstract : Computational protein design (CPD) aims at predicting new proteins or modifying existing ones. The computational challenge is huge as it requires exploring an enormous sequence and conformation space. The difficulty can be reduced by considering a fixed backbone and a discrete set of sidechain conformations. Another common strategy consists in precalculating a pairwise energy matrix, from which the energy of any sequence/conformation can be quickly obtained. In this work, we examine the pairwise decomposition of protein MMGBSA energy functions from a general theoretical perspective, and an implementation proposed earlier for CPD. It includes a Generalized Born term, whose many-body character is overcome using an effective dielectric environment, and a Surface Area term, for which we present an improved pairwise decomposition. A detailed evaluation of the error introduced by the decomposition on the different energy components is performed. We show that the error remains reasonable, compared to other uncertainties. © 2014 Wiley Periodicals, Inc.
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Journal of Computational Chemistry, Wiley, 2014, 35 (18), pp.1371-1387. 〈10.1002/jcc.23637〉
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Soumis le : vendredi 25 juillet 2014 - 09:59:36
Dernière modification le : jeudi 10 mai 2018 - 02:08:10

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Thomas Gaillard, Thomas Simonson. Pairwise Decomposition of an MMGBSA Energy Function for Computational Protein Design. Journal of Computational Chemistry, Wiley, 2014, 35 (18), pp.1371-1387. 〈10.1002/jcc.23637〉. 〈hal-01048588〉

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