Monte carlo adaptive resolution simulation of multicomponent molecular liquids.

Phys Rev Lett

Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.

Published: August 2013

Complex soft matter systems can be efficiently studied with the help of adaptive resolution simulation methods, concurrently employing two levels of resolution in different regions of the simulation domain. The nonmatching properties of high- and low-resolution models, however, lead to thermodynamic imbalances between the system's subdomains. Such inhomogeneities can be healed by appropriate compensation forces, whose calculation requires nontrivial iterative procedures. In this work we employ the recently developed Hamiltonian adaptive resolution simulation method to perform Monte Carlo simulations of a binary mixture, and propose an efficient scheme, based on Kirkwood thermodynamic integration, to regulate the thermodynamic balance of multicomponent systems.

Download full-text PDF

Source
http://dx.doi.org/10.1103/PhysRevLett.111.060601DOI Listing

Publication Analysis

Top Keywords

adaptive resolution
12
resolution simulation
12
monte carlo
4
carlo adaptive
4
resolution
4
simulation
4
simulation multicomponent
4
multicomponent molecular
4
molecular liquids
4
liquids complex
4

Similar Publications

The brain is composed of a dense and ramified vascular network of arteries, veins and capillaries of various sizes. One way to assess the risk of cerebrovascular pathologies is to use computational models to predict the physiological effects of reduced blood supply and correlate these responses with observations of brain damage. Therefore, it is crucial to establish a detailed 3D organization of the brain vasculature, which could be used to develop more accurate in silico models.

View Article and Find Full Text PDF

The challenge of imaging low-density objects in an electron microscope without causing beam damage is significant in modern transmission electron microscopy. This is especially true for life science imaging, where the sample, rather than the instrument, still determines the resolution limit. Here, we explore whether we have to accept this or can progress further in this area.

View Article and Find Full Text PDF

Solid-state nanopore is a promising single molecular detection technique, but is largely limited by relatively low resolution to small-size targets and laborious design of signaling probes. Here we establish a universal, CRISPR/Cas-Assisted Nanopore Operational Nexus (CANON), which can accurately transduce different targeting sources/species into different DNA structural probes via a "Signal-ON" mode. Target recognition activates the cleavage activity of a Cas12a/crRNA system and then completely digest the blocker of an initiator.

View Article and Find Full Text PDF

Purpose: To develop a rapid, high-resolution and distortion-free quantitative $R_{2}^{*}$ mapping technique for fetal brain at 3 T.

Methods: A 2D multi-echo radial FLASH sequence with blip gradients is adapted for fetal brain data acquisition during maternal free breathing at 3 T. A calibrationless model-based reconstruction with sparsity constraints is developed to jointly estimate water, fat, $R_{2}^{*}$ and $B_{0}$ field maps directly from the acquired k-space data.

View Article and Find Full Text PDF

Mechanistic basis of temperature adaptation in microtubule dynamics across frog species.

Curr Biol

January 2025

Max Planck Institute for Infection Biology, Virchowweg 12, 10117 Berlin, Germany; Marine Biological Laboratory, 7 Mbl St., Woods Hole, MA 02543, USA; Berliner Hochschule für Technik, Luxemburger Straße 10, 13353 Berlin, Germany. Electronic address:

Cellular processes are remarkably effective across diverse temperature ranges, even with highly conserved proteins. In the context of the microtubule cytoskeleton, which is critically involved in a wide range of cellular activities, this is particularly striking, as tubulin is one of the most conserved proteins while microtubule dynamic instability is highly temperature sensitive. Here, we leverage the diversity of natural tubulin variants from three closely related frog species that live at different temperatures.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!