相关论文: A Spin-1 Representation for Dual-Funnel Energy Lan…
Free-energy landscapes for short peptides -- specifically for variants of the pH Low Insertion Peptide (pHLIP) -- in the heterogeneous environment of a lipid bilayer or cell membrane are constructed, taking into account a set of dominant…
Within the frame of an effective, coarse-grained hydrophobic-polar protein model, we employ multicanonical Monte Carlo simulations to investigate free-energy landscapes and folding channels of exemplified heteropolymer sequences, which are…
By applying the renormalization group method to two-coupled chains in the Tomonaga model, the role of interchain hopping has been studied in the entire energy region. The energy for a crossover from the perturbational regime to the relevant…
An all-atom model of proteins is used to show that the same sequence of amino acids can have many alternative structures, that are very distant from, and that can be as stable as, the corresponding native structure. Such alternative…
Motivated by the recently observed phenomenon of topology trivialization of potential energy landscapes (PELs) for several statistical mechanics models, we perform a numerical study of the finite size $2$-spin spherical model using both…
In this paper, we investigate the energy landscape of the two-component spin systems, known as the Curie-Weiss-Potts model, which is a generalization of the Curie-Weiss model consisting of $q\ge3$ spins. In the energy landscape of a…
We present a method to explore the free energy landscapes of chemical reactions with post-transition-state bifurcations using an enhanced sampling method based on well-tempered metadynamics. Obviating the need for computationally expensive…
The energy landscapes of proteins have evolved to be different from most random heteropolymers. Many studies have concluded that evolutionary selection for rapid and reliable folding to a given structure that is stable at biological…
In the presence of a finite interlayer displacement field bilayer graphene has an energy gap that is dependent on stacking and largest for the stable AB and BA stacking arrangements. When the relative orientations between layers are twisted…
The bending energy of any freely deformable closed surface is quadratic in its curvature. In the absence of constraints, it will be minimized when the surface adopts the form of a round sphere. If the surface is confined within a…
Ground-state and magnetocaloric properties of a double-tetrahedral chain, in which nodal lattice sites occupied by the localized Ising spins regularly alternate with triangular clusters half filled with mobile electrons, are exactly…
The scaling of fluctuations in the distribution of ground-state energies or costs with the system size N for Ising spin glasses is considered using an extensive set of simulations with the Extremal Optimization heuristic across a range of…
The Spin-1/2 Heisenberg Model (HM) is investigated using a block-spin renormalization approach on Kagome and triangular lattices. In both cases, after coarse graining the triangles on original lattice and truncation of the Hilbert space to…
We study the global influence of curvature on the free energy landscape of two-dimensional binary mixtures confined on closed surfaces. Starting from a generic effective free energy, constructed on the basis of symmetry considerations and…
Free energy landscapes encode the kinetics, intermediates, and transition states that govern molecular processes and are thus a key target of single biomolecule research. Typical approaches to deriving optimal, error-minimizing,…
A relation between a class of stationary points of the energy landscape of continuous spin models on a lattice and the configurations of a Ising model defined on the same lattice suggests an approximate expression for the microcanonical…
Properties of the free energy landscape in phase space of a dense hard sphere system characterized by a discretized free energy functional of the Ramakrishnan-Yussouff form are investigated numerically. A considerable number of glassy local…
Free-energy landscape theory is often used to describe complex molecular systems. Here, a microscopic description of water structure and dynamics based on configuration-space-networks and molecular dynamics simulations of the TIP4P/2005…
We investigate spin-flip scattering processes of electrons when they pass a chiral interface, which is the boundary between right- and left-handed one-dimensional chain. We construct a minimal $p$-orbital model consisting of the right- and…
We theoretically study the electronic structure of small-angle twisted bilayer graphene with a large potential asymmetry between the top and bottom layers. We show that the emergent helical states known to appear on the triangular AB-BA…