Improving the Numerical Stability of the NAST Force Field for RNA Simulations

The NAST force field is a popular tool for modeling RNA and is typical of low-resolution approaches. Unfortunately, some combinations of bond and dihedral angles can reach cliffs on the energy landscape which lead to numerical disasters. We describe changes to the formulation (NAST improved, NASTI)...

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Veröffentlicht in:	Journal of chemical theory and computation 2019-05, Vol.15 (5), p.3402-3409
Hauptverfasser:	Petersen, Nils P, Ort, Thomas, Torda, Andrew E
Format:	Artikel
Sprache:	eng
Schlagworte:	Cliffs Computer simulation Crystal structure Disasters Numerical stability Parameterization Spline functions
Online-Zugang:	Volltext
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