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The appearance of a convex dip in the microcanonical entropy of finite systems usually signals a first order transition. However, a convex dip also shows up in some systems with a continuous transition as, for example, in the Baxter-Wu model and in the four-state Potts model in two dimensions. We demonstrate that the appearance of a convex dip in those(More)
We present a simple model which allows us to investigate the equilibrium aspects of molecular recognition between rigid biomolecules on a generic level. Using a two-stage approach, which consists of a design and a testing step, the role of cooperativity and of varying bond strength in molecular recognition is investigated. Cooperativity is found to enhance(More)
An algorithm for handling hard-wall interactions in simulations of driven diffusive particle motion is proposed. It exploits an exact expression for the one-dimensional transition probability in the presence of a hard (reflecting) wall and therefore is numerically exact in the sense that it does not introduce any additional approximation beyond the usual(More)
Symmetry properties of the microcanonical entropy surface as a function of the energy and the order parameter are deduced from the invariance group of the Hamiltonian of the physical system. The consequences of these symmetries for the microcanonical order parameter in the high energy and in the low energy phases are investigated. In particular the breaking(More)
A novel approach to account for hard-body interactions in (overdamped) Brownian dynamics simulations is proposed for systems with non-vanishing force fields. The scheme exploits the analytically known transition probability for a Brownian particle on a one-dimensional half-line. The motion of a Brownian particle is decomposed into a component that is(More)
Homopolymer adsorption onto chemically structured periodic surfaces and its potential for pattern recognition is investigated using Monte Carlo simulations. To analyze the surface-induced selective adsorption on a fundamental geometric level polymer chains are represented by freely jointed chains with a fixed bond length whose monomers are attracted by the(More)
We present a coarse-grained lattice model to study the influence of water on the recognition process of two rigid proteins. The basic model is formulated in terms of the hydrophobic effect. We then investigate several modifications of our basic model showing that the selectivity of the recognition process can be enhanced by considering the explicit(More)
Physical quantities obtained from the microcanonical entropy surfaces of classical spin systems show typical features of phase transitions already in finite systems. It is demonstrated that the singular behaviour of the microcanonically defined order parameter and susceptibility can be understood from a Taylor expansion of the entropy surface. The general(More)