Sampling molecular conformers in solution with quantum mechanical accuracy at a nearly molecular mechanics cost

We introduce a method to evaluate the relative populations of different conformers of molecular species in solution, aiming at quantum mechanical accuracy, while keeping the computational cost at a nearly molecular-mechanics level. This goal is achieved by combining long classical molecular-dynamics...

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Veröffentlicht in:	arXiv.org 2017-04
Hauptverfasser:	Rosa, Marta, Micciarelli, Marco, Laio, Alessandro, Baroni, Stefano
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Clustering Computer simulation Cyanin Density functional theory Molecular dynamics Perturbation theory Populations Quantum mechanics
Online-Zugang:	Volltext
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