相关论文: Reversibility, Water-Mediated Switching, and Direc…
We report the results of Molecular Dynamics simulations of electron transfer activation parameters of plastocyanin metalloprotein involved as electron carrier in natural photosynthesis. We have discovered that slow, non-ergodic…
We study the mechanics of a reversible decohesion (unzipping) of an elastic layer subjected to quasi-static end-point loading. At the micro level the system is simulated by an elastic chain of particles interacting with a rigid foundation…
In this paper we investigate, both analytically and numerically, the emergence of a kinetic glass transition in two different model systems: a uniformly heated granular gas and a molecular fluid with nonlinear drag. Despite the profound…
Cell neighbor exchanges are integral to tissue rearrangements in biology, including development and repair. Often these processes occur via topological T1 transitions analogous to those observed in foams, grains and colloids. However, in…
The glass transition plays a central role in nature as well as in industry, ranging from biological systems such as proteins and DNA to polymers and metals. Yet the fundamental understanding of the glass transition which is a prerequisite…
We investigate the dynamics of a driven system of dissipative hard spheres in the framework of mode-coupling theory. The dissipation is modeled by normal restitution, and driving is applied to individual particles in the bulk. In such a…
We study a recently introduced model of one-component glass-forming liquids whose constituents interact with anisotropic potential. This system is interesting per-se and as a model of liquids like glycerol (interacting via hydrogen bonds)…
Topological defects are typically quantified relative to ordered backgrounds. The importance of these defects to the understanding of physical phenomena including diverse equilibrium melting transitions from low temperature ordered to…
We formulate and solve a model of dynamical arrest in colloids. A particle is coupled to the bath of statistically identical particles. The dynamics is described by Langevin equation with stochastic external force described by telegraphic…
The mode-coupling theory for ideal glass transitions in simple systems is generalized to a theory for the glassy dynamics of molecular liquids using the density fluctuations of the sites of the molecule's constituent atoms as the basic…
We investigate a one-dimensional water-like lattice model with Van der Waals and hydrogen-bond interactions, allowing for particle number fluctuations through a chemical potential. The model, defined on a chain with periodic boundary…
Protein crystal production is a major bottleneck for the structural characterisation of proteins. To advance beyond large-scale screening, rational strategies for protein crystallization are crucial. Understanding how chemical anisotropy…
The principal theme of this paper is that anomalously slow, super-Arrhenius relaxations in glassy materials may be activated processes involving chains of molecular displacements. As pointed out in a preceding paper with A. Lemaitre, the…
In this work, we study the dynamics of complex systems with time-dependent transition rates, focusing on $p$-adic analysis in modeling such systems. Starting from the master equation that governs the stochastic dynamics of a system with a…
Deep Neural Networks (DNNs) share important similarities with structural glasses. Both have many degrees of freedom, and their dynamics are governed by a high-dimensional, non-convex landscape representing either the loss or energy,…
Significant progress has been made in recent years in understanding the dynamics of pure hydrogen-bonded systems by analyzing the spectral shape of various susceptibilities. Monohydroxy- and polyalcohols are currently considered to form…
Glass transitions are widely observed in various types of soft matter systems. However, the physical mechanism of these transitions remains {elusive}, despite years of ambitious research. In particular, an important unanswered question is…
We study via RG, numerics, exact bounds and qualitative arguments the equilibrium Gibbs measure of a particle in a $d$-dimensional gaussian random potential with {\it translationally invariant logarithmic} spatial correlations. We show that…
Hyperpolarized water can be a valuable aid in protein NMR, leading to amide group 1H polarizations that are orders of magnitude larger than their thermal counterparts. Suitable procedures can exploit this to deliver 2D 1H-15N correlations…
We report Molecular Dynamics simulations for a new model of tetrahedral network glass-former, based on short-range, spherical potentials. Despite the simplicity of the forcefield employed, our model reproduces some essential physical…