Finite-size scaling of helix-coil transitions in poly-alanine studied by multicanonical simulations

We report results from multicanonical simulations of poly-alanine. Homopolymers of up to 30 amino acids were considered and various thermodynamic quantities as a function of temperature calculated. We study the nature of the observed helix-coil transition and present estimates for critical exponents.Comment: to appear in J.Chem.Phys. (Jan 99

Successive phase transitions to antiferromagnetic and weak-ferromagnetic long-range orders in quasi-one-dimensional antiferromagnet Cu3_3Mo2_2O9_9

Investigation of the magnetism of Cu$_3$Mo$_2$O$_9$ single crystal, which has antiferromagnetic (AF) linear chains interacting with AF dimers, reveals an AF second-order phase transition at $T_{\rm N} = 7.9$ K. Although weak ferromagnetic-like behavior appears at lower temperatures in low magnetic fields, complete remanent magnetization cannot be detected down to 0.5 K. However, a jump is observed in the magnetization below weak ferromagnetic (WF) phase transition at $T_{\rm c} \simeq 2.5$ K when a tiny magnetic field along the a axis is reversed, suggesting that the coercive force is very weak. A component of magnetic moment parallel to the chain forms AF long-range order (LRO) below $T_{\rm N}$, while a perpendicular component is disordered above $T_{\rm c}$ at zero magnetic field and forms WF-LRO below $T_{\rm c}$. Moreover, the WF-LRO is also realized with applying magnetic fields even between $T_{\rm c}$ and $T_{\rm N}$. These results are explainable by both magnetic frustration among symmetric exchange interactions and competition between symmetric and asymmetric Dzyaloshinskii-Moriya exchange interactions.Comment: 7 pages, 7 figure

Characteristic Temperatures of Folding of a Small Peptide

We perform a generalized-ensemble simulation of a small peptide taking the interactions among all atoms into account. From this simulation we obtain thermodynamic quantities over a wide range of temperatures. In particular, we show that the folding of a small peptide is a multi-stage process associated with two characteristic temperatures, the collapse temperature T_{\theta} and the folding temperature T_f. Our results give supporting evidence for the energy landscape picture and funnel concept. These ideas were previously developed in the context of studies of simplified protein models, and here for the first time checked in an all-atom Monte Carlo simulation.Comment: Latex, 6 Figure

Generalized-ensemble Monte carlo method for systems with rough energy landscape

We present a novel Monte Carlo algorithm which enhances equilibrization of low-temperature simulations and allows sampling of configurations over a large range of energies. The method is based on a non-Boltzmann probability weight factor and is another version of the so-called generalized-ensemble techniques. The effectiveness of the new approach is demonstrated for the system of a small peptide, an example of the frustrated system with a rugged energy landscape.Comment: Latex; ps-files include

How to distinguish the Haldane/Large-D state and the intermediate-D state in an S=2 quantum spin chain with the XXZ and on-site anisotropies

We numerically investigate the ground-state phase diagram of an S=2 quantum spin chain with the $XXZ$ and on-site anisotropies described by ${\mathcal H}=\sum_j (S_j^x S_{j+1}^x+S_j^y S_{j+1}^y+\Delta S_j^z S_{j+1}^z) + D \sum_j (S_j^z)^2$, where $\Delta$ denotes the XXZ anisotropy parameter of the nearest-neighbor interactions and $D$ the on-site anisotropy parameter. We restrict ourselves to the $\Delta>0$ and $D>0$ case for simplicity. Our main purpose is to obtain the definite conclusion whether there exists or not the intermediate-$D$ (ID) phase, which was proposed by Oshikawa in 1992 and has been believed to be absent since the DMRG studies in the latter half of 1990's. In the phase diagram with $\Delta>0$ and $D>0$ there appear the XY state, the Haldane state, the ID state, the large-$D$ (LD) state and the N\'eel state. In the analysis of the numerical data it is important to distinguish three gapped states; the Haldane state, the ID state and the LD state. We give a physical and intuitive explanation for our level spectroscopy method how to distinguish these three phases.Comment: Proceedings of "International Conference on Frustration in Condensed Matter (ICFCM)" (Jan. 11-14, 2011, Sendai, Japan

Charmed meson decay constants in three-flavor lattice QCD

We present the first lattice QCD calculation with realistic sea quark content of the D^+ meson decay constant f_{D^+}. We use the MILC Collaboration's publicly available ensembles of lattice gauge fields, which have a quark sea with two flavors (up and down) much lighter than a third (strange). We obtain f_{D^+} = 201 +/- 3 +/- 17 MeV, where the errors are statistical and a combination of systematic errors. We also obtain f_{D_s} = 249 +/- 3 +/- 16 MeV for the D_s meson.Comment: note added on recent CLEO measurement; PRL versio