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Nanoparticle (NP)-protein complexes exhibit the correct identity of NP in biological media. Therefore, protein-NP interactions should be closely explored to understand and to modulate the nature of NPs in medical implementations. This…

This review article discusses some common enhanced sampling methods in relation to the process of self-assembly of biomolecules. An introduction to self-assembly and its challenges is covered followed by a brief overview of the methods and…

Soft Condensed Matter · Physics 2025-03-03 Mason Hooten , Het Patel , Yiwei Shao , Rishabh Kumar Singh , Meenakshi Dutt

The last decade has witnessed a rapid growth in understanding of the pivotal roles of mechanical stresses and physical forces in cell biology. As a result an integrated view of cell biology is evolving, where genetic and molecular features…

Soft Condensed Matter · Physics 2021-10-08 Amin Doostmohammadi , Benoit Ladoux

Crystal growth and crystal coalescence processes in supercooled systems strongly depend on the concentration of crystallization centers. We perform atomistic dynamics simulations of the crystallization process in the ultrathin metallic film…

Materials Science · Physics 2019-09-04 Bulat N. Galimzyanov , Vladimir I. Ladyanov , Anatolii V. Mokshin

Protein activity is a significant characteristic for recombinant proteins which can be used as biocatalysts. High activity of proteins reduces the cost of biocatalysts. A model that can predict protein activity from amino acid sequence is…

Quantitative Methods · Quantitative Biology 2018-07-23 X. Han , X. Wang , K. Zhou

RNA function is deeply intertwined with its conformational dynamics. In this review, we survey recent advances in the use of atomistic molecular dynamics simulations to characterize RNA dynamics in diverse contexts, including isolated…

Chemical Physics · Physics 2026-03-06 Olivier Languin-Cattoën , Giovanni Bussi

During the lifecycle of many single-stranded RNA viruses, including many human pathogens, a protein shell called the capsid spontaneously assembles around the viral genome. Understanding the mechanisms by which capsid proteins selectively…

Biomolecules · Quantitative Biology 2015-02-19 J. D. Perlmutter , M. F. Hagan

Protein-stabilised emulsions can be seen as mixtures of unadsorbed proteins and of protein-stabilised droplets. To identify the contributions of these two components to the overall viscosity of sodium caseinate o/w emulsions, the…

Soft Condensed Matter · Physics 2019-01-30 Marion Roullet , Paul S. Clegg , William J. Frith

The investigation of collective behaviour in dense assemblies of self-propelled active particles has been motivated by a wide range of biological phenomena. Of particular interest are dynamical transitions of cellular and sub-cellular…

Soft Condensed Matter · Physics 2023-12-05 Yagyik Goswami , G. V. Shivashankar , Srikanth Sastry

Concomitant with the evolution of biological diversity must have been the evolution of mechanisms that facilitate evolution, due to the essentially infinite complexity of protein sequence space. We describe how evolvability can be an object…

Populations and Evolution · Quantitative Biology 2009-11-10 David J. Earl , Michael W. Deem

Fluid convection during protein crystallization plays a significant role in determining crystal growth rate and crystal quality. Crystals grown in reduced flow strength gives better quality crystal. Hence, tuning the flow strength is very…

Soft Condensed Matter · Physics 2020-03-23 Tapan Kumar Pradhan , Pradipta Kumar Panigrahi

The extent of coupling between the folding of a protein and its binding to a substrate varies from protein to protein. Some proteins have highly structured native states in solution, while others are natively disordered and only fold fully…

Soft Condensed Matter · Physics 2012-05-16 Brenda M. Rubenstein , Ivan Coluzza , Mark A. Miller

Kinetics of folding of a protein held in a force-clamp are compared to an unconstrained folding. The comparison is made within a simple topology-based dynamical model of ubiquitin. We demonstrate that the experimentally observed variations…

Biomolecules · Quantitative Biology 2009-11-13 Marek Cieplak , Piotr Szymczak

Numerous cellular functions rely on protein$\unicode{x2013}$protein interactions. Efforts to comprehensively characterize them remain challenged however by the diversity of molecular recognition mechanisms employed within the proteome. Deep…

Biomolecules · Quantitative Biology 2023-12-08 Julia R. Rogers , Gergő Nikolényi , Mohammed AlQuraishi

The implementation of natural and artificial proteins with designer properties and functionalities offers unparalleled opportunity for functional nanoarchitectures formed through self-assembly. However, to exploit the opportunities offered…

DNA-coated colloids can self-assemble into an incredible diversity of crystal structures, but applications of this technology are limited by poor understanding and control over the dynamical crystallization pathways. To address this…

Soft Condensed Matter · Physics 2021-06-01 Alexander Hensley , William M. Jacobs , W. Benjamin Rogers

Emerging coherent X-ray scattering patterns of single particles have shown dominant morphological signatures in agreement with predictions of the scattering model used for conventional protein crystallography. The key question is if and to…

Biomolecules · Quantitative Biology 2014-07-28 Aliakbar Jafarpour

Compartmentalization into biochemically distinct organelles constantly exchanging material is one of the hallmarks of eukaryotic cells. In the most naive picture of inter-organelle transport driven by concentration gradients, concentration…

Subcellular Processes · Quantitative Biology 2015-05-27 Serge Dmitrieff , Pierre Sens

The formation of a viral capsid -- the highly-ordered protein shell that surrounds the genome of a virus -- is the canonical example of self-assembly. The capsids of many positive-sense RNA viruses spontaneously assemble from in vitro…

Soft Condensed Matter · Physics 2022-06-08 Rees F. Garmann , Aaron M. Goldfain , Vinothan N. Manoharan

Using a coarse-grained model, self-organized assembly of proteins (e.g. CorA and its inner segment iCorA) is studied by examining quantities such as contact profile, radius of gyration, and structure factor as a function of protein…

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