We present a simple physical model that demonstrates the native-state folds of proteins can emerge on basis considerations geometry and symmetry. show inherent anisotropy chain molecule, geometrical energetic constraints placed by hydrogen bonds sterics, hydrophobicity are sufficient to yield free-energy landscape with broad minima even for homopolymer. These correspond marginally compact structures comprising menu choose from house their native states in. Our results provide general...

We consider six different secondary structures of proteins and construct two types Go-type off-lattice models: with the steric constraints without. The basic aminoacid-aminoacid potential is Lennard Jones for native contacts a soft repulsion non-native contacts. interactions are chosen to make target structure be state system. provide thorough equilibrium kinetic characterization sequences through molecular dynamics simulations Langevin noise. Models found better folders more stable,...

Objectives: This study explores the application of Blockchain Technology (BCT) to enhance effectiveness Accounting Information Systems (AIS) in enterprises Ho Chi Minh City. Theoretical Framework:Grounded Technology-Organization-Environment (TOE) framework, research investigates interplay between technological, organizational, and environmental factors influencing adoption. Method: The mixed-methods approach encompasses qualitative interviews refine model quantitative surveys 198 enterprise...

The aqueous solvent profoundly influences protein folding, yet its effects are relatively poorly understood. In this study, we investigate the impact of solvation on folding lattice proteins by using Monte Carlo simulations. modeled as self-avoiding 27-mer chains a cubic lattice, with compact native states and structure-based Gō potentials. Each residue that makes no contact other residues in given conformation is assigned energy ɛs, representing full exposure to solvent. We find negative...

We have studied folding mechanisms of three small globular proteins: crambin (CRN), chymotrypsin inhibitor 2 (CI2) and the fyn Src Homology 3 domain (SH3) which are modelled by a Go-like Hamiltonian with Lennard-Jones interactions. It is shown that dominated well-defined sequencing events as determined establishment particular contacts. The order depends primarily on geometry native state. Variations in temperature, coupling strengths viscosity affect scenarios to rather extent. strongly...

The effect of temperature on mechanical unfolding proteins is studied using a Go-like model with realistic contact map and Lennard-Jones interactions. behavior the I27 domain titin its serial repeats contrasted to that simple secondary structures. In all cases, thermal fluctuations accelerate unraveling process, decreasing force nearly linearly at low temperatures. However, differences in bonding geometry lead different sensitivity changes pattern. Due special native-state geometry, much...

Abstract Twisted bilayer graphene displays many fascinating properties that can be tuned by varying the relative angle (also called twist angle) between its layers. As a notable feature, both electronic flat bands and corresponding strong electron localization have been obtained at specific ‘magic’ ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mrow> <mml:mo>∼</mml:mo> </mml:mrow> <mml:msup> <mml:mn>1.1</mml:mn> <mml:mo>∘</mml:mo> </mml:msup> </mml:math>...

We present a model, based on symmetry and geometry, for proteins. Using elementary ideas from mathematics physics, we derive the geometries of discrete helices sheets. postulate compatible solvent-mediated emergent pairwise attraction that assembles these building blocks, while respecting their individual symmetries. Instead seeking to mimic complexity proteins, look simple abstraction reality yet captures essence employ analytic calculations detailed Monte Carlo simulations explore some...

Scaling of folding properties proteins is studied in a toy system---the lattice Go model with various two- and three-dimensional geometries the maximally compact native states. Characteristic times grow as power laws system size. The corresponding exponents are not universal. thermodynamic stability also indicates size-related deterioration properties.

Abstract Mechanical stretching of the I27 domain titin and its double triple repeats are studied through molecular dynamics simulations a Go‐like model with Lennard‐Jones contact interactions. We provide thorough characterization system correlate sequencing folding unraveling events each other order. The roles cantilever stiffness pulling rate studied. Unraveling tandem structures has serial nature. force‐displacement curves in this coarse‐grained similar to those obtained all atom...

We study a physical system which, while devoid of the complexity one usually associates with proteins, nevertheless displays remarkable array protein-like properties. The constructive hypothesis that this striking resemblance is not accidental leads only to unified framework for understanding protein folding, amyloid formation and interactions but also has implications natural selection.

Abstract Mechanical stretching of secondary structures is studied through molecular dynamics simulations a Go‐like model. Force versus displacement curves are as function the stiffness and velocity pulling device. The succession events, measured by order in which contacts ruptured, compared to sequencing events during thermal folding unfolding. Opposite cross‐correlations found for an α‐helix β‐hairpin structure. In tandem two α‐helices, constituent helices unravel nearly simultaneously. A...

We propose a simple approach to investigate the structural relaxation time and glass transition of amorphous drugs. Amorphous materials are modeled as set equal sized hard spheres. The over many decades in hard-sphere fluids is theoretically calculated using elastically collective nonlinear Langevin equation theory associated with Kramer's theory. Then, new thermal mapping from real material an effective fluid provides temperature-dependent time, which can be compared experiments. Numerical...

Dynamical connectivity graphs, which describe dynamical transition rates between local energy minima of a system, can be displayed against the background disconnectivity graph represents landscape system. The resulting supergraph describes both dynamics and statics system in unified coarse-grained sense. We give examples supergraphs for several two-dimensional spin protein-related systems. demonstrate that disordered ferromagnets have akin to those model proteins whereas glasses behave like...

We show that a framework derived from the common character of globular proteins can be used to understand design protein sequences, behavior intrinsically unstructured proteins, and formation amyloid fibrils in unified manner. Our studies provide compelling support for idea native-state structures, structures adopted by on binding as well those aggregates, all reside physical state matter which free energy landscape is sculpted not specific sequence amino acids, but rather considerations...

Protein-like systems are studied using models of increasing complexity starting from a tangent-beads chain and gradually adding the possibility overlapping for consecutive beads, as well presence additional smaller beads mimicking side chains, Wang–Landau techniques.

Abstract We have shown recently that the notion of poking pairwise interactions along a chain provides unifying framework for understanding formation both secondary and tertiary protein structure based on symmetry geometry. α‐helices β‐sheets are found to be special geometries systematic contacts in repetitive manner with being local α‐helix non‐local pair adjacent strands within β‐sheet. Pairwise also govern formation, but they weaker there no geometrical constraints as formation. Here we...

This study investigates the determinants influencing Small and Medium-sized Enterprises' (SMEs) intention to adopt International Financial Reporting Standards (IFRS) in Ho Chi Minh City, Vietnam. Utilizing primary data from questionnaires, research adopts a methodological framework encompassing descriptive statistics, scale testing, factor analysis, use of SPSS for regression correlation matrix analysis. The focal point this is understand complex interplay factors that drive SMEs globalized...

We present theoretical calculations for the absorption properties of protein-coated gold nanoparticles on graphene and graphite substrates. As substrate is far away from nanoparticles, numerical results show that number protein bovine serum molecules aggregating surfaces can be quantitatively determined with arbitrary size by means Mie theory spectra. The presence graphitic near protein-conjugated substantially enhances red shift surface plasmon resonances nanoparticles. Our findings provide...

We use Wang-Landau and replica exchange techniques to study the effect of an increasing stiffness on formation secondary structures in protein-like systems. Two possible models are considered. In both models, a polymer chain is formed by tethered beads where non-consecutive backbone attract each other via square-well potential representing tendency fold. addition, smaller hard spheres attached non-terminal bead along direction normal mimic steric hindrance side chains real proteins. The two...

Biomolecular structures are assemblies of emergent anisotropic building modules such as uniaxial helices or biaxial strands. We provide an approach to understanding a marginally compact phase matter that is occupied by proteins and DNA. This phase, which in some respects analogous the liquid crystal for chain molecules, stabilizes range shapes can be obtained sequence-independent interactions occurring intra- intermolecularly between polymeric molecules. present singularity-free...

Learning from nature's amazing molecular machines, globular proteins, we present a framework for the predictive design of nanomachines. We show that crucial ingredients chain molecule to behave as machine are its inherent anisotropy and coupling between local Frenet coordinate reference frames nearby monomers. demonstrate that, even in absence heterogeneity, protein-like behavior is obtained simple made up just 30 hard spheres. This spontaneously switches 2 distinct geometries, single helix...

The competition between toroidal and rod-like conformations as possible ground states for DNA condensation is studied a function of the stiffness, length DNA, form long-range interactions neighboring molecules, using analytical theory supported by Monte Carlo simulations. Both considered are characterized local nematic order with hexagonal packing symmetry but differ in global configuration chain distribution its curvature it wraps around to condensate. driving assumed be pertaining...