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About Tutorial Constant PH
This tutorial demonstrates constant-pH molecular dynamics simulations, which allow protonation states to vary during the simulation. This approach naturally accounts for different protonation states without prior knowledge, unlike conventional simulations which treat protonation states as fixed. The tutorial covers the theoretical background of hybrid nonequilibrium MD/Monte Carlo simulations and constant-pH implementations. It then provides two examples - a peptide with one titratable residue and a miniprotein with multiple residues - to illustrate how to set up and analyze constant-pH simulations and obtain titration curves.
Detailed Information
| Author: | ['Niladri Patra'] |
|---|---|
| Publication Year: | 2020 |
| Pages: | 25 |
| Language: | English |
| Format: | |
| Price: | FREE |
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