相关论文: A Spin-1 Representation for Dual-Funnel Energy Lan…
Energetic correlations due to polymeric constraints and the locality of interactions, in conjunction with the apriori specification of the existence of a particularly low energy state, provides a method of introducing the aspect of minimal…
Dynamical connectivity graphs, which describe dynamical transition rates between local energy minima of a system, can be displayed against the background of a disconnectivity graph which represents the energy landscape of the system. The…
We study the free energy landscape of the small peptide Met-enkephalin. Our data were obtained from a generalized-ensemble Monte Carlo simulation taking the interactions among all atoms into account. We show that the free energy landscape…
We describe a numerical study of the potential energy landscape for the two-dimensional XY model (with no disorder), considering up to 100 spins and CPU and GPU implementations of local optimization, focusing on minima and saddles of index…
We apply the computational methodology of phase retrieval to the problem of folding heteropolymers. The ground state fold of the polymer is defined by the intersection of two sets in the configuration space of its constituent monomers: a…
We study the 3-spin spherical model with mean-field interactions and Gaussian random couplings. For moderate system sizes of up to 20 spins, we obtain all stationary points of the energy landscape by means of the numerical polynomial…
Coupled electron-hole states are realized in a system consisting of a combination of an electrostatic potential barrier and ring-shaped potential well, which resembles a circular dipole. A perpendicular magnetic field induces confined…
We consider the low energy spectrum of spin-1/2 two-dimensional triangular lattice models subject to a ferromagnetic Heisenberg interaction and a three spin chiral interaction of variable strength. Initially, we consider quasi-one…
We derive an unbiased information theoretic energy landscape for chromosomes at metaphase using a maximum entropy approach that accurately reproduces the details of the experimentally measured pair-wise contact probabilities between genomic…
Protein folding cooperativity is defined by the nature of the finite-size thermodynamic transition exhibited upon folding: two-state transitions show a free energy barrier between the folded and unfolded ensembles, while downhill folding is…
Local minima and the saddle points separating them in the energy landscape are known to dominate the dynamics of biopolymer folding. Here we introduce a notion of a "folding funnel" that is concisely defined in terms of energy minima and…
The 38-atom Lennard-Jones cluster has a paradigmatic double-funnel energy landscape. One funnel ends in the global minimum, a face-centred-cubic (fcc) truncated octahedron. At the bottom of the other funnel is the second lowest energy…
We present the exact solution of a microscopic statistical mechanical model for the transformation of a long polypeptide between an unstructured coil conformation and an $\alpha$-helix conformation. The polypeptide is assumed to be adsorbed…
Two-state cooperativity is an important characteristic in protein folding. It is defined by a depletion of states lying energetically between folded and unfolded conformations. While there are different ways to test for two-state…
We present a detailed analysis of certain quantum spin systems with inhomogeneous (non-random) mean-field interactions. Examples include, but are not limited to, the interchange- and spin singlet projection interactions on complete…
The ground state, magnetization scenario and the local bipartite quantum entanglement of a mixed spin-$1/2$ Ising--Heisenberg model in a magnetic field on planar lattices formed by identical corner-sharing bipyramidal plaquettes is examined…
Polymorphism rationalizes how processing can control the final structure of a material. The rugged free-energy landscape and exceedingly slow kinetics in the solid state have so far hampered computational investigations. We report for the…
We present phase diagrams, free-energy landscapes, and order-parameter distributions for a model spin-crossover material with a two-step transition between the high-spin and low-spin states (a square-lattice Ising model with…
We consider two coupled time reversal invariant helical edge modes of the same helicity, such as would occur on two stacked quantum spin Hall insulators. In the presence of interaction, the low energy physics is described by two collective…
The complexity and unpredictability of postbuckling responses in even simple thin shells have raised great challenges to emerging technologies exploiting buckling transitions. Here we comprehensively survey the buckling landscapes to show…