相关论文: Order from disorder with intrinsically disordered …

The presence of oligomeric aggregates, which is often observed during the process of amyloid formation, has recently attracted much attention since it has been associated with neurodegenerative conditions such as Alzheimer's and Parkinson's…

Much attention has been devoted to understanding the microscopic pathways of phase transition between two equilibrium condensed phases (such as liquids and solids). However, the microscopic pathways between non-equilibrium, non-diffusive…

Polymer vesicles are stable robust vesicles made from block copolymer amphiphiles. Recent progress in the chemical design of block copolymers opens up the exciting possibility of creating a wide variety of polymer vesicles with varying fine…

Binary mixtures of amphiphiles in solution can self-assemble into a wide range of structures when the two species individually form aggregates of different curvatures. In this paper, we focus on small, spherically-symmetric aggregates in a…

The cornerstone of structural biology is the unique relationship between protein sequence and the 3D structure at equilibrium. Although intrinsically disordered proteins (IDPs) do not fold into a specific 3D structure, breaking this…

The interaction of amphiphilic polymers with small colloids, capable to reversibly stick onto the chains, is studied. Adhesive small colloids in solution are able to dynamically bind two polymer segments. This association leads to…

The formulation of a new prism finite element is presented for the nonlinear analysis of solid shells subject to large strains and large displacements. The element is based on hierarchical, heterogeneous, and anisotropic shape functions. As…

In a recent work we proposed a coarse-grained methodology for studying the response of peptides when simulated at different values of pH; in this work we extend the methodology to analyze the pH-dependent behavior of coiled coils. This…

Intrinsically Disordered Proteins (IDPs) perform a broad range of biological functions. Their relevance has motivated intense research activity seeking to characterize their sequence/structure/function relationships. However, the…

Molecular docking is a structure-based computational drug design technique for predicting the interaction between a small molecule (ligand) and a macromolecule (receptor). Over the past three decades various docking software programs have…

Disordered systems like liquids, gels, glasses, or granular materials are not only ubiquitous in daily life and in industrial applications but they are also crucial for the mechanical stability of cells or the transport of chemical and…

Accurate identification of bioactive peptides (BPs) and protein post-translational modifications (PTMs) is essential for understanding protein function and advancing therapeutic discovery. However, most computational methods remain limited…

Since the lipid raft model was developed at the end of the last century, it became clear that the specific molecular arrangements of phospholipid assemblies within a membrane have profound implications in a vast range of physiological…

Contents: 1. Introduction 2. Amphiphilic molecules and the phases they form 3. Isolated membranes: the Helfrich hamiltonian 4. Vesicle shapes 5. Shape fluctuations in vesicles 6. Interacting fluid membranes 7. Conclusions A. Differential…

The structure of the ripple phase of phospholipid membranes remains poorly understood in spite of a large number of theoretical studies, with many experimentally established structural features of this phase unaccounted for. In this article…

Bilayer membranes self-assembled from amphiphilic molecules such as lipids, surfactants and block copolymers are ubiquitous in biological and physiochemical systems. The shape and structure of bilayer membranes depend crucially on their…

The inapplicability of amino acid covariation methods to small protein families has limited their use for structural annotation of whole genomes. Recently, deep learning has shown promise in allowing accurate residue-residue contact…

The influence of hydride exposure on previously unreported self-assembled InP(As) nanostructures is investigated, showing an unexpected morphological variability with growth parameters, and producing a large family of InP(As) nanostructures…

The recent breakthrough of AlphaFold3 in modeling complex biomolecular interactions, including those between proteins and ligands, nucleotides, or metal ions, creates new opportunities for protein design. In so-called inverse protein…

Peptide therapeutics, including macrocycles, peptide inhibitors, and bioactive linear peptides, play a crucial role in therapeutic development due to their unique physicochemical properties. However, predicting these properties remains…