Matches in SemOpenAlex for { <https://semopenalex.org/work/W2050447276> ?p ?o ?g. }
- W2050447276 endingPage "4200" @default.
- W2050447276 startingPage "4184" @default.
- W2050447276 abstract "A new method is proposed for performing constant-pH molecular dynamics (MD) simulations, that is, MD simulations where pH is one of the external thermodynamic parameters, like the temperature or the pressure. The protonation state of each titrable site in the solute is allowed to change during a molecular mechanics (MM) MD simulation, the new states being obtained from a combination of continuum electrostatics (CE) calculations and Monte Carlo (MC) simulation of protonation equilibrium. The coupling between the MM/MD and CE/MC algorithms is done in a way that ensures a proper Markov chain, sampling from the intended semigrand canonical distribution. This stochastic titration method is applied to succinic acid, aimed at illustrating the method and examining the choice of its adjustable parameters. The complete titration of succinic acid, using constant-pH MD simulations at different pH values, gives a clear picture of the coupling between the trans/gauche isomerization and the protonation process, making it possible to reconcile some apparently contradictory results of previous studies. The present constant-pH MD method is shown to require a moderate increase of computational cost when compared to the usual MD method." @default.
- W2050447276 created "2016-06-24" @default.
- W2050447276 creator A5017184031 @default.
- W2050447276 creator A5025349687 @default.
- W2050447276 creator A5087057263 @default.
- W2050447276 date "2002-09-01" @default.
- W2050447276 modified "2023-10-10" @default.
- W2050447276 title "Constant-<i>p</i>H molecular dynamics using stochastic titration" @default.
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