Palazzesi, F;
Salvalaglio, M;
Barducci, A;
Parrinello, M;
(2016)
Communication: Role of explicit water models in the helix folding/unfolding processes.
The Journal of Chemical Physics
, 145
(12)
, Article 121101. 10.1063/1.4963340.
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Abstract
In the last years, it has become evident that computer simulations can assume a relevant role in modelling protein dynamical motions for their ability to provide a full atomistic image of the processes under investigation. The ability of the current protein force-fields in reproducing the correct thermodynamics and kinetics systems behaviour is thus an essential ingredient to improve our understanding of many relevant biological functionalities. In this work, employing the last developments of the metadynamics framework, we compare the ability of state-of-the-art all-atom empirical functions and water models to consistently reproduce the folding and unfolding of a helix turn motif in a model peptide. This theoretical study puts in evidence that the choice of the water models can influence the thermodynamic and the kinetics of the system under investigation, and for this reason cannot be considered trivial.
| Type: | Article |
|---|---|
| Title: | Communication: Role of explicit water models in the helix folding/unfolding processes |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.4963340 |
| Publisher version: | http://dx.doi.org/10.1063/1.4963340 |
| Language: | English |
| Additional information: | The following article appeared in the Journal of Chemical Physics [Palazzesi, F; Salvalaglio, M; Barducci, A; Parrinello, M; (2016) Communication: Role of explicit water models in the helix folding/unfolding processes. The Journal of Chemical Physics, 145 (12), Article 121101. 10.1063/1.4963340] and may be found at http://dx.doi.org/10.1063/1.4963340. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1532141 |
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