Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics
pH is an important parameter in condensed-phase systems, because it determines the protonation state of titratable groups and thus influences the structure, dynamics, and function of molecules in solution. In most force field simulation protocols, however, the protonation state of a system (rather t...
| Main Authors: | , , , |
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| Format: | Online |
| Language: | English |
| Published: |
American Chemical Society
2011
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3114466/ |