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...
Main Authors: | , , |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2020-02-01
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Series: | Computation |
Subjects: | |
Online Access: | https://www.mdpi.com/2079-3197/8/1/12 |