Improving the Estimation of p <i>K</i> <sub>a</sub> Values for All Titratable Amino Acids at the Water/Membrane Interface
values to shift toward the molecules' neutral state, a crucial effect that enables a (de)protonation-assisted increase in membrane permeability. Building on US-CpHMD, we have successfully coupled an umbrella replica exchange scheme (REUS), which significantly improved the reliability of results for our Asp pentapeptide by enhancing configurational sampling between the umbrellas, albeit at a substantial computational cost.
Authors
- Nuno F. B. Oliveira (ORCID: https://orcid.org/0000-0003-4368-2745)
- Pedro B. P. S. Reis (ORCID: https://orcid.org/0000-0003-3563-6239)
- Miguel Machuqueiro (ORCID: https://orcid.org/0000-0001-6923-8744)
Institutions
- University of Lisbon (PT)
- Bayer (Germany) (DE)
Publication Details
- Journal
- The Journal of Physical Chemistry B
- Published
- 2026-04-13
- DOI
- https://doi.org/10.1021/acs.jpcb.5c07807
- Primary Topic
- Lipid Membrane Structure and Behavior
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Fundação para a Ciência e a Tecnologia