ArticleThe journal of physical chemistry. B2015
Membrane environment modulates the pKa values of transmembrane helices.
Article in The journal of physical chemistry. B, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 49 papers.
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Who cites it
49 citing papers in PubMed.
- Quantifying Small-Molecule Association with Lipid Membranes: Methods, Models, and Limitations.Membranes · 2026Review
- Biomolecular Condensates Act as Distinct Solvation Environments That Reshape Amino Acid pJournal of the American Chemical Society · 2026Article
- Design of permeability-optimized target-binding macrocyclesChemical science · 2026Article
- Improving the Estimation of pThe journal of physical chemistry. B · 2026Article
- Article
- Biomolecular Condensates Act as Distinct Solvation Environments that Reshape Amino Acid pKₐ Values.bioRxiv : the preprint server for biology · 2026Article
- Conduction pathway for potassium through theeLife · 2025Article
- The Transmembrane Glutamate Serves as a pH Sensor for Tha4 Oligomerization During Twin Arginine Transport of Proteins.Plants (Basel, Switzerland) · 2025Article
- Membrane Permeability Drives the Extreme Potency of Fentanyl but not Isotonitazene.bioRxiv : the preprint server for biology · 2025Article
- Conduction pathway for potassium through the E. coli pump KdpFABC.bioRxiv : the preprint server for biology · 2025Article
- Aerolysin Nanopore Structures Revealed at High Resolution in a Lipid Environment.Journal of the American Chemical Society · 2025Article
- Force Field Limitations of All-Atom Continuous Constant pH Molecular Dynamics.The journal of physical chemistry. B · 2024Article
- Determining the Surface pThe journal of physical chemistry. C, Nanomaterials and interfaces · 2024Article
- Probing binding and occlusion of substrate in the human creatine transporter-1 by computation and mutagenesis.Protein science : a publication of the Protein Society · 2024Article
- Implicit model to capture electrostatic features of membrane environment.PLoS computational biology · 2024Article
- Energy coupling and stoichiometry of ZneLife · 2023Article
- Subunit gating resulting from individual protonation events in Kir2 channels.Nature communications · 2023Article
- The Interaction of the Transmembrane Domain of SARS-CoV-2 E-Protein with Glycyrrhizic Acid in Lipid Bilayer.Membranes · 2023Article
- Subunit gating resulting from individual protonation events in Kir2 channels.Research square · 2023Article
- Constant pH molecular dynamics simulations: Current status and recent applications.Current opinion in structural biology · 2022Review
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2 authors.
Funding
Abstract
In this work, we apply the recently developed constant pH molecular dynamics technique to study protonation equilibria of titratable side chains in the context of simple transmembrane (TM) helices and explore the effect of pH on their configurations in membrane bilayers. We observe that, despite a significant shift toward neutral states, considerable population of different side chains stay in the charged state that give rise to pKa values around 9.6 for Asp and Glu and 4.5 to 6 for His and Lys side chains, respectively. These charged states are highly stabilized by favorable interactions between head groups, water molecules, and the charged side chains that are facilitated by substantial changes in the configuration of the peptides. The pH dependent configurations and the measured pKa values are in good agreement with relatively recent solid state NMR measurements. Our results presented here demonstrate that all-atom constant pH molecular dynamics can be applied to membrane proteins and peptides to obtain reliable pKa values and pH dependent behavior for these systems.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.