Search results for " molecular modeling"

Cluster Monte Carlo algorithms

1990

Abstract The Swendsen-Wang and Wolff Monte Carlo algorithms are described in some detail, using the Potts model as an example. Various generalizations are then reviewed and some applications are discussed. Two complete Fortran programs for the algorithms are provided.

Monte Carlo study of asymmetric 2D XY model

1997

Employing the Polyakov-Susskind approximation in a field theoretical treatment, the t-J model for strongly correlated electrons in two dimensions has recently been shown to map effectively onto an asymmetric two-dimensional classical XY model. The critical temperature at which charge-spin separation occurs in the t-J model is determined by the location of the phase transitions of this effective model. Here we report results of Monte Carlo simulations which map out the complete phase diagram in the two-dimensional parameter space and also shed some light on the critical behaviour of the transitions.

Quantum Monte Carlo Simulations of Models Related to High-Tc Superconductivity on a Transputer Network

1991

Much of the insight into the low temperature behaviour of two-dimensional quantum antiferromagnets has been recently obtained by extensive Monte Carlo. These models are relevant in the study of the magnetic behaviour of high Tc compounds containing copper-oxide layers. While of little technical importance, the physical properties of these models are certainly important for the understanding of the new type of behaviour that leads to superconductivity under certain conditions.

Kramers potential study of the Rouse-like dynamics of short alkane chains.

1999

In this work we present a Kramers potential study of the orientational dynamics and shear viscosity of short chain alkanes. In this approach the determination of the orientational relaxation time is reduced to the calculation of static moments of single chain conformations. We study a chemically realistic alkane model that asymptotically produces Gaussian chain conformations by means of a Monte Carlo simulation. Our results are applicable to single chain descriptions of polymer melt dynamics and to the intrinsic viscosity of molecules in a Theta solvent. When we map the unknown time unit of our relaxation time result for one particular chain length and temperature to the value obtained for …

La chemiometria ed il molecular modeling in ausilio alla scoperta ed all’ottimizzazione di lead compounds

2008

IN THE SEARCH OF LEPTIN AGONISTS AS ANTI-OBESITY DRUGS: PROTEIN/PROTEIN DOCKING, MOLECULAR DYNAMICS, AND VIRTUAL SCREENING

2012

The body weight control is a mechanism thinly regulated by several hormonal, metabolic, and nervous pathways (1). Recessive homozygous mutations in the ob/ob and db/db mouse strain cause extreme obesity. The products of the ob and db genes are leptin and its receptor, respectively. The leptin receptor is crucial for energy homeostasis and regulation of food uptake. Leptin is a 16 kDa hormone that is mainly secreted by fat cells into the bloodstream. Under normal circumstances, circulating leptin levels are proportionate to the fat body mass. Sensing of elevated leptin levels by the hypothalamic neurocircutry activates a negative feedback loop resulting in reduced food intake and increased e…