Simulation of long-range proton transfer : development and application / von Thilo Gunter Mast, M. Sc.
Resource type: Ressourcentyp: Buch (Online)Book (Online)Language: English Publisher: Karlsruhe, [2018]Description: 1 Online-Ressource (iv, 182 Seiten) : IllustrationenSubject(s):- proton transfer reactions
- bacteriorhodopsin
- proton pump
- grotthuss mechanism
- hydronium
- proton hole
- molecular mechanics
- molecular dynamics simulations
- hybrid QM/MM simulations
- reaction coordinates
- center of excess charge
- free energy simulations
- enhanced sampling
- umbrella sampling
- metadynamics
- hamiltonian replica exchange
- non-covalent interactions
- Pauli repulsion
- rotational barriers
- dispersion
- 540
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