Improved Sampling in Ab Initio Free Energy Calculations of Biomolecules at Solid–Liquid Interfaces: Tight-Binding Assessment of Charged Amino Acids on TiO<sub>2</sub> Anatase (101)

Atomistic simulations can complement the scarce experimental data on free energies of molecules at bio-inorganic interfaces. In molecular simulations, adsorption free energy landscapes are efficiently explored with advanced sampling methods, but classical dynamics is unable to capture charge transfe...

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Bibliographic Details
Main Authors: Lorenzo Agosta, Erik G. Brandt, Alexander Lyubartsev
Format: Article
Language:English
Published: MDPI AG 2020-02-01
Series:Computation
Subjects:
Online Access:https://www.mdpi.com/2079-3197/8/1/12