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Open AccessJournal ArticleDOI

Quantifying disorder through conditional entropy: an application to fluid mixing.

TLDR
In this article, the authors present a method to quantify the extent of disorder in a system by using conditional entropies, and apply it to mixing and demixing in multicomponent fluid membranes.
Abstract
In this paper, we present a method to quantify the extent of disorder in a system by using conditional entropies. Our approach is especially useful when other global, or mean field, measures of disorder fail. The method is equally suited for both continuum and lattice models, and it can be made rigorous for the latter. We apply it to mixing and demixing in multicomponent fluid membranes, and show that it has advantages over previous measures based on Shannon entropies, such as a much diminished dependence on binning and the ability to capture local correlations. Further potential applications are very diverse, and could include the study of local and global order in fluid mixtures, liquid crystals, magnetic materials, and particularly biomolecular systems.

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Batch effects in single-cell RNA-sequencing data are corrected by matching mutual nearest neighbors.

TL;DR: This work presents a strategy for batch correction based on the detection of mutual nearest neighbors (MNNs) in the high-dimensional expression space and demonstrates the superiority of this approach compared with existing methods by using both simulated and real scRNA-seq data sets.
Journal ArticleDOI

Systems protobiology: origin of life in lipid catalytic networks.

TL;DR: The invigorated GARD scrutiny presented in this review enhances the validity of autocatalytic sets as a bona fide early evolution scenario and provides essential infrastructure for a paradigm shift towards a systems protobiology view of life's origin.
Journal ArticleDOI

Stochastic Model of Supercoiling-Dependent Transcription

TL;DR: There is a sharp crossover from a regime where torsional stresses relax quickly and gene transcription is random, to one where gene expression is highly correlated and tightly regulated by supercoiling.
Journal ArticleDOI

Critical size dependence of domain formation observed in coarse-grained simulations of bilayers composed of ternary lipid mixtures

TL;DR: A critical study of system size impact on lipid domain phase separation into liquid-ordered and liquid-disordered macroscale domains in ternary lipid mixtures is presented and an analytical Flory-Huggins model is developed which is recursively validated using simulation and experimental data.
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The mixing-demixing phase diagram of ultracold heteronuclear mixtures in a ring trimer.

TL;DR: This study derives the complete mixing-demixing phase-diagram relevant to a bosonic binary mixture confined in a ring trimer and modeled within the Bose-Hubbard picture and proposes an experimental realization based on a realistic optical-tweezers system and on the bosonic mixture 23Na + 39K, thanks to the large tunability of their intra- and inter-species scattering lengths.
References
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Journal ArticleDOI

Fast parallel algorithms for short-range molecular dynamics

TL;DR: In this article, three parallel algorithms for classical molecular dynamics are presented, which can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors.
Journal ArticleDOI

Molecular dynamics with coupling to an external bath.

TL;DR: In this paper, a method is described to realize coupling to an external bath with constant temperature or pressure with adjustable time constants for the coupling, which can be easily extendable to other variables and to gradients, and can be applied also to polyatomic molecules involving internal constraints.
Journal ArticleDOI

GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation

TL;DR: A new implementation of the molecular simulation toolkit GROMACS is presented which now both achieves extremely high performance on single processors from algorithmic optimizations and hand-coded routines and simultaneously scales very well on parallel machines.
Book

Phase Transitions and Critical Phenomena

TL;DR: The field of phase transitions and critical phenomena continues to be active in research, producing a steady stream of interesting and fruitful results as discussed by the authors, and the major aim of this serial is to provide review articles that can serve as standard references for research workers in the field.
Journal ArticleDOI

Crystal statistics. I. A two-dimensional model with an order-disorder transition

TL;DR: In this article, the eigenwert problem involved in the corresponding computation for a long strip crystal of finite width, joined straight to itself around a cylinder, is solved by direct product decomposition; in the special case $n=\ensuremath{\infty}$ an integral replaces a sum.
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