Adaptive resolution schemes allow the simulation of a molecular fluid treating simultaneously different subregions of the system at different levels of resolution. In this work we present a new scheme formulated in terms of a global Hamiltonian. Within this approach equilibrium states corresponding to well-defined statistical ensembles can be generated making use of all standard molecular dynamics or Monte Carlo methods. Models at different resolutions can thus be coupled, and thermodynamic equilibrium can be modulated keeping each region at desired pressure or density without disrupting the Hamiltonian framework.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/PhysRevLett.110.108301 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Two-pore channel regulators - Who is in control?
Front Physiol
January 2025
Walther Straub Institute of Pharmacology and Toxicology, Faculty of Medicine, Ludwig-Maximilians-University, Munich, Germany.
Two-pore channels (TPCs) are adenine nucleotide and phosphoinositide regulated cation channels. NAADP activates and ATP blocks TPCs, while the endolysosomal phosphoinositide PI(3,5)P activates TPCs. TPCs are ubiquitously expressed including expression in the innate as well as the adaptive immune system.
View Article and Find Full Text PDFMachine learning and metagenomics identifies uncharacterized taxa inferred to drive biogeochemical cycles in a subtropical hypereutrophic estuary.
ISME Commun
January 2024
School of Chemistry and Molecular Biosciences, Australian Centre for Ecogenomics, The University of Queensland, QLD 4072, Australia.
Anthropogenic influences have drastically increased nutrient concentrations in many estuaries globally, and microbial communities have adapted to the resulting hypereutrophic ecosystems. However, our knowledge of the dominant microbial taxa and their potential functions in these ecosystems has remained sparse. Here, we study prokaryotic community dynamics in a temporal-spatial dataset, from a subtropical hypereutrophic estuary.
View Article and Find Full Text PDFSuper-resolution imaging of proteins inside live mammalian cells with mLIVE-PAINT.
Protein Sci
February 2025
IRR Chemistry Hub, Institute for Regeneration and Repair, The University of Edinburgh, Edinburgh, UK.
Super-resolution microscopy has revolutionized biological imaging, enabling the visualization of structures at the nanometer length scale. Its application in live cells, however, has remained challenging. To address this, we adapted LIVE-PAINT, an approach we established in yeast, for application in live mammalian cells.
View Article and Find Full Text PDFOptimizing autonomous artificial intelligence diagnostics for neuro-ocular health in space missions.
Life Sci Space Res (Amst)
February 2025
Human-Machine Perception Laboratory, Department of Computer Science and Engineering, University of Nevada, Reno, Reno, NV, United States.
Spaceflight-Associated Neuro-Ocular Syndrome (SANS) presents a critical risk in long-duration missions, with microgravity-induced changes that threaten astronaut vision and mission outcomes. Current SANS monitoring, limited to pre- and post-flight exams, lacks in-flight diagnostics, highlighting an urgent need for autonomous tools capable of real-time assessment. Grok, an AI platform by xAI, offers promising potential as an advanced diagnostic tool for space-based health monitoring.
View Article and Find Full Text PDFIntegrative deep immune profiling of the elderly reveals systems-level signatures of aging, sex, smoking, and clinical traits.
EBioMedicine
January 2025
Institute of Immunology, Hannover Medical School, Hannover, Germany; Cluster of Excellence RESIST (EXC 2155), Hannover Medical School, Hannover, Germany; German Centre for Infection Research, Partner Site Hannover-Braunschweig, Hannover, Germany. Electronic address:
Background: Aging increases disease susceptibility and reduces vaccine responsiveness, highlighting the need to better understand the aging immune system and its clinical associations. Studying the human immune system, however, remains challenging due to its complexity and significant inter-individual variability.
Methods: We conducted an immune profiling study of 550 elderly participants (≥60 years) and 100 young controls (20-40 years) from the RESIST Senior Individuals (SI) cohort.
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!