Effect of a Low Electrostatic Environment on the Helical Structures of Peptides and Proteins Using Flexible Water Models: An In Silico Study.

ABSTRACT: The electrostatic representation of the molecular environment surrounding membrane proteins is a topic that has not been addressed in the field of molecular simulations. The forces produced by such environments play a decisive role in processes such as GPCR activation, molecular recognition between membrane components, and interactions with ligands, directly impacting their dynamics and physiological function. Based on the FBA/ϵ and TIP4P/ϵ_flex parameters, we have constructed two new flexible water models to produce low dielectric constants in order to study their effect on the structural properties of protein-membrane complexes. These new low electrostatic water (LEw) models were tested on five helical peptides and two helical-type integral membrane proteins (IMPs) by using mol

SUBMITTER: Aguilar-Pineda JA 

PROVIDER: S-EPMC12631355 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature