Related papers: The dynamics of viruslike capsid assembly and disa…
In many biological applications, we would like to be able to computationally predict mutational effects on affinity in protein-protein interactions. However, many commonly used methods to predict these effects perform poorly in important…
We examine the limits on viral composition that are set by the electrostatic interactions effected by the charge on the viral proteins, the single-stranded viral RNA molecule and monovalent salt ions in the solution. Within the mean-field…
We consider the statistical mechanics of a full set of two-dimensional protein-like heteropolymers, whose thermodynamics is characterized by the coil-to-globular ($T_\theta$) and the folding ($T_f$) transition temperatures. For our model,…
We use confocal microscopy to study a random close packed sample of colloidal particles. We introduce an algorithm to estimate the size of each particle. Taking into account their sizes, we compute the compressibility of the sample as a…
In a previous paper we introduced a new method for simulating collisional gravitational $N$-body systems with linear time scaling on $N$, based on the Multi-Particle Collision (MPC) approach. This allows us to simulate globular clusters…
We develop a theory of aggregation using statistical mechanical methods. An example of a complicated aggregation system with several levels of structures is peptide/protein self-assembly. The problem of protein aggregation is important for…
The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency of the closed-shell LNO-CCSD(T) variant are adopted,…
In the context of self-assembly, where complex structures can be assembled from smaller units, it is desirable to devise strategies towards disassembly and reassembly processes that reuse the constituent parts. A non-reciprocal multifarious…
We propose and investigate an extension of the Caspar-Klug symmetry principles for viral capsid assembly to the programmable assembly of size-controlled triply-periodic polyhedra, discrete variants of the Primitive, Diamond, and Gyroid…
We investigate three aspects of aerosol-mediated air-borne viral infection mechanisms on different length and time scales. First, we address the evolution of the size distribution of a non-interacting ensemble of droplets that are subject…
We study model protein solutions and colloidal suspensions in the temperature range whereupon the nature of the system changes from a homogeneous fluid to a "cluster fluid". It is commonly assumed - as deduced by the behavior of the…
Co-evolution of two coupled quasispecies is studied, motivated by the competition between viral evolution and adapting immune response. In this co-adaptive model, besides the classical error catastrophe for high virus mutation rates, a…
Well-Tempered Metadynamics (WTmetaD) is an efficient method to enhance the reconstruction of the free-energy surface of proteins. WTmetaD guarantees a faster convergence in the long time limit in comparison with the standard metadynamics.…
We present a kinetic model of crystal growth of polymers of finite molecular weight. Experiments help to classify polymer crystallization broadly into two kinetic regimes. One is observed in melts or in high molar mass polymer solutions and…
Recent work has shown that the hydrophobic protein surfaces in aqueous solution sit near a drying transition. The tendency for these surfaces to expel water from their vicinity leads to self assembly of macromolecular complexes. In this…
We initiate the study of the Careless Coupon Collector's Problem (CCCP), a novel variation of the classical coupon collector, that we envision as a model for information systems such as web crawlers, dynamic caches, and fault-resilient…
Hepatitis B virus infection is a deadly liver disease. A part of newly produced HBV DNA-containing capsids are reused as a core particle in HBV replication. It is investigated that the recycling of HBV capsids greatly affects the…
Recently, Maassen et al. measured an appreciable pH difference between the bulk solution and the solution in the lumen of virus-like particles, self-assembled in an aqueous buffer solution containing the coat proteins of a simple plant…
We demonstrate a simple method by which time-dependent interactions can be exploited to improve self-assembly in colloidal systems. We apply this method to two systems: a model colloid with short-ranged attractive potentials that undergoes…
We investigate the behavior of a mixture of asymmetric colloidal dumbbells and emulsion droplets by means of kinetic Monte Carlo simulations. The evaporation of the droplets and the competition between droplet-colloid attraction and…