Reducing the number of mean-square deviation calculations with floating close structure in metadynamics
| Authors | |
|---|---|
| Year of publication | 2017 |
| Type | Article in Periodical |
| Magazine / Source | Journal of Chemical Physics |
| MU Faculty or unit | |
| Citation | |
| Web | http://aip.scitation.org/doi/abs/10.1063/1.4978296 |
| Doi | http://dx.doi.org/10.1063/1.4978296 |
| Field | Informatics |
| Keywords | Conformational dynamics; Free energy; Eigenvalues; Low dimensional topology; Biomolecular conformation;Approximation |
| Description | Metadynamics is an important collective-coordinate-based enhanced sampling simulation method. Its performance depends significantly on the capability of collective coordinates to describe the studied molecular processes. Collective coordinates based on comparison with reference landmark structures can be used to enhance sampling in highly complex systems; however, they may slow down simulations due to high number of structure-structure distance (e.g., mean-square deviation) calculations. Here we introduce an approximation of root-mean-square or mean-square deviation that significantly reduces numbers of computationally expensive operations. We evaluate its accuracy and theoretical performance gain with metadynamics simulations on two molecular systems. Published by AIP Publishing. |
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