The energy landscape picture of protein folding and binding is employed to optimize a number of pair potentials for direct and water-mediated interactions in protein complex interfaces. We find that water-mediated interactions greatly complement direct interactions in discriminating against various types of trap interactions that model those present in the cell. We highlight the context dependent nature of knowledge-based binding potentials, as contrasted with the situation for autonomous folding. By performing a Principal Component Analysis (PCA) of the corresponding interaction matrixes, we rationalize the strength of the recognition signal for each combination of the contact type and reference trap states using the differential in the idealized "canonical" amino acid compositions of native and trap layers. The comparison of direct and water-mediated contact potential matrixes emphasizes the importance of partial solvation in stabilizing charged groups in the protein interfaces. Specific water-mediated interresidue interactions are expected to influence significantly the kinetics as well as thermodynamics of protein association.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1021/ja034729u | DOI Listing |
Precis Chem
December 2024
State Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.
The interfacial proton transfer (PT) reaction on the metal oxide surface is an important step in many chemical processes including photoelectrocatalytic water splitting, dehydrogenation, and hydrogen storage. The investigation of the PT process, in terms of thermodynamics and kinetics, has received considerable attention, but the individual free energy barriers and solvent effects for different PT pathways on rutile oxide are still lacking. Here, by applying a combination of ab initio and deep potential molecular dynamics methods, we have studied interfacial PT mechanisms by selecting the rutile SnO(110)/HO interface as an example of an oxide with the characteristic of frequently interfacial PT processes.
View Article and Find Full Text PDFbioRxiv
December 2024
Artie McFerrin Department of Chemical Engineering, Texas A&M University, College Station, TX 77843, USA.
The self-assembly of intrinsically disordered proteins into biomolecular condensates shows a dependence on the primary sequence of the protein, leading to sequence-dependent phase separation. Methods to investigate this sequence-dependent phase separation rely on effective residue-level interaction potentials that quantify the propensity for the residues to remain in the dilute phase versus the dense phase. The most direct measure of these effective potentials are the distribution coefficients of the different amino acids between the two phases, but due to the lack of availability of these coefficients, proxies, most notably hydropathy, have been used.
View Article and Find Full Text PDFLangmuir
December 2024
Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States.
Aqueous polyelectrolytes are effective mineralization inhibitors due to their ability to template onto crystal surfaces and chelate ions in solution. These additives have been shown to alter the morphology of calcium carbonate crystals, making them promising candidates for biological and industrial applications. However, while key to designing more effective mineralization inhibitors, the molecular mechanisms governing the interactions between polyelectrolytes and crystal surfaces remain poorly understood.
View Article and Find Full Text PDFAdv Mater
January 2025
Division of Engineering and Applied Science, California Institute of Technology, Pasadena, CA, 91125, USA.
Extrusion 3D-printing of biopolymers and natural fiber-based biocomposites enables the fabrication of complex structures, ranging from implants' scaffolds to eco-friendly structural materials. However, conventional polymer extrusion requires high energy consumption to reduce viscosity, and natural fiber reinforcement often requires harsh chemical treatments to improve adhesion. We address these challenges by introducing a sustainable framework to fabricate natural biocomposites using Chlorella vulgaris microalgae as the matrix.
View Article and Find Full Text PDFBiophys Chem
January 2025
School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi 110067, India. Electronic address:
Cu ions led DNA damage by reactive oxygen species (ROS) is widely known biological phenomena. The ionic radii of Cu and Mg being similar, the binding of Cu ions to DNA is expected to be similar to that of the Mg ions. However, little is known how Cu ions bind in different parts (phosphate, major and minor grooves) of a double-strand (ds) DNA, especially at atomic level.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!