scholarly journals Recent Advances in Transferable Coarse-Grained Modeling of Proteins

2014 ◽  
pp. 143-180 ◽  
Author(s):  
Parimal Kar ◽  
Michael Feig
Keyword(s):  
Coarse Grained ◽  
Recent Advances

scholarly journals Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields

2015 ◽  
Vol 17 (22) ◽  
pp. 14270-14279 ◽  
Author(s):  
Mathieu Salanne
Keyword(s):  
Ionic Liquids ◽  
Molecular Modelling ◽  
Room Temperature ◽  
Force Fields ◽  
Coarse Grained ◽  
Room Temperature Ionic Liquids ◽  
Recent Advances

This perspective article summarizes the recent advances in the classical molecular modelling of room temperature ionic liquids.

scholarly journals Learning developmental mode dynamics from single-cell trajectories

eLife ◽  
2021 ◽  
Vol 10 ◽  
Author(s):  
Nicolas Romeo ◽  
Alasdair Hastewell ◽  
Alexander Mietke ◽  
Jörn Dunkel
Keyword(s):  
Cell Migration ◽  
Symmetry Breaking ◽  
Single Cell ◽  
Embryo Cell ◽  
Coarse Grained ◽  
Imaging Data ◽  
Trajectory Data ◽  
Cell Dynamics ◽  
Recent Advances ◽  
Low Dimensional

Embryogenesis is a multiscale process during which developmental symmetry breaking transitions give rise to complex multicellular organisms. Recent advances in high-resolution live-cell microscopy provide unprecedented insights into the collective cell dynamics at various stages of embryonic development. This rapid experimental progress poses the theoretical challenge of translating high-dimensional imaging data into predictive low-dimensional models that capture the essential ordering principles governing developmental cell migration in complex geometries. Here, we combine mode decomposition ideas that have proved successful in condensed matter physics and turbulence theory with recent advances in sparse dynamical systems inference to realize a computational framework for learning quantitative continuum models from single-cell imaging data. Considering pan-embryo cell migration during early gastrulation in zebrafish as a widely studied example, we show how cell trajectory data on a curved surface can be coarse-grained and compressed with suitable harmonic basis functions. The resulting low-dimensional representation of the collective cell dynamics enables a compact characterization of developmental symmetry breaking and the direct inference of an interpretable hydrodynamic model, which reveals similarities between pan-embryo cell migration and active Brownian particle dynamics on curved surfaces. Due to its generic conceptual foundation, we expect that mode-based model learning can help advance the quantitative biophysical understanding of a wide range of developmental structure formation processes.

scholarly journals Multiscale simulation of molecular processes in cellular environments

2016 ◽  
Vol 374 (2080) ◽  
pp. 20160225 ◽  
Author(s):  
Mara Chiricotto ◽  
Fabio Sterpone ◽  
Philippe Derreumaux ◽  
Simone Melchionna
Keyword(s):  
Biological Systems ◽  
Multiscale Simulation ◽  
Multiscale Modelling ◽  
Coarse Grained ◽  
Multiscale Simulations ◽  
Molecular Processes ◽  
Mutual Exchange ◽  
Recent Advances ◽  
Aqueous Solvent

We describe the recent advances in studying biological systems via multiscale simulations. Our scheme is based on a coarse-grained representation of the macromolecules and a mesoscopic description of the solvent. The dual technique handles particles, the aqueous solvent and their mutual exchange of forces resulting in a stable and accurate methodology allowing biosystems of unprecedented size to be simulated. This article is part of the themed issue ‘Multiscale modelling at the physics–chemistry–biology interface’.

Recent Advances in High Dispersion Spectroscopy of Globular Cluster Stars

1988 ◽  
Vol 132 ◽  
pp. 525-530
Author(s):  
Raffaele G. Gratton
Keyword(s):  
Globular Cluster ◽  
Globular Clusters ◽  
High Dispersion ◽  
Photographic Material ◽  
Recent Advances ◽  
Metal Abundances ◽  
Ccd Detectors ◽  
Major Progress

The use CCD detectors has allowed a major progress in abundance derivations for globular cluster stars in the last years. Abundances deduced from high dispersion spectra now correlates well with other abundance indicators. I discuss some problems concerning the derivation of accurate metal abundances for globular clusters using high dispersion spectra from both the old photographic and the most recent CCD data. The discrepant low abundances found by Cohen (1980), from photographic material for M71 giants, are found to be due to the use of too high microturbulences.

The Alteration of the Pore Spaces in Sandstones

1973 ◽  
Vol 31 ◽  
pp. 210-211
Author(s):  
R. E. Ferrell ◽  
G. G. Paulson
Keyword(s):  
Electron Microscope ◽  
Scanning Electron Microscope ◽  
The Other ◽  
Coarse Grained ◽  
Depositional Fabric ◽  
Soluble Components ◽  
Scanning Electron ◽  
Shape And Size

The pore spaces in sandstones are the result of the original depositional fabric and the degree of post-depositional alteration that the rock has experienced. The largest pore volumes are present in coarse-grained, well-sorted materials with high sphericity. The chief mechanisms which alter the shape and size of the pores are precipitation of cementing agents and the dissolution of soluble components. Each process may operate alone or in combination with the other, or there may be several generations of cementation and solution.The scanning electron microscope has ‘been used in this study to reveal the morphology of the pore spaces in a variety of moderate porosity, orthoquartzites.

On the Origin of the Microscystalline Structure in Rapidly Solidified IN-100 Powder

1977 ◽  
Vol 35 ◽  
pp. 260-261
Author(s):  
J. M. Walsh ◽  
K. P. Gumz ◽  
J. C. Whittles ◽  
B. H. Kear
Keyword(s):  
The Other ◽  
Coarse Grained ◽  
Microcrystalline Structure ◽  
Routine Examination ◽  
Atomization Process ◽  
Centrifugal Atomization ◽  
Splat Quenching ◽  
Powder Particles ◽  
Dendritic Microstructures ◽  
Rapidly Solidified

During a routine examination of the microstructure of rapidly solidified IN-100 powder, produced by a newly-developed centrifugal atomization process1, essentially two distinct types of microstructure were identified. When a high melt superheat is maintained during atomization, the powder particles are predominantly coarse-grained, equiaxed or columnar, with distinctly dendritic microstructures, Figs, la and 4a. On the other hand, when the melt superheat is reduced by increasing the heat flow to the disc of the rotary atomizer, the powder particles are predominantly microcrystalline in character, with typically one dendrite per grain, Figs, lb and 4b. In what follows, evidence is presented that strongly supports the view that the unusual microcrystalline structure has its origin in dendrite erosion occurring in a 'mushy zone' of dynamic solidification on the disc of the rotary atomizer.The critical observations were made on atomized material that had undergone 'splat-quenching' on previously solidified, chilled substrate particles.

Correlation between dislocation, grain boundary and interface of duplex SS in stress corrosion cracking(SCC)

1990 ◽  
Vol 48 (4) ◽  
pp. 928-929
Author(s):  
Wang Zheng-fang ◽  
Z.F. Wang
Keyword(s):  
Stainless Steel ◽  
Thermal Cycle ◽  
Secondary Phase ◽  
Corrosion Cracking ◽  
Coarse Grained ◽  
Test Environment ◽  
Fine Grained ◽  
Evaluation Test ◽  
Welding Thermal Cycle ◽  
Micro Analysis

The main purpose of this study highlights on the evaluation of chloride SCC resistance of the material,duplex stainless steel,OOCr18Ni5Mo3Si2 (18-5Mo) and its welded coarse grained zone(CGZ).18-5Mo is a dual phases (A+F) stainless steel with yield strength:512N/mm2 .The proportion of secondary Phase(A phase) accounts for 30-35% of the total with fine grained and homogeneously distributed A and F phases(Fig.1).After being welded by a specific welding thermal cycle to the material,i.e. Tmax=1350°C and t8/5=20s,microstructure may change from fine grained morphology to coarse grained morphology and from homogeneously distributed of A phase to a concentration of A phase(Fig.2).Meanwhile,the proportion of A phase reduced from 35% to 5-10°o.For this reason it is known as welded coarse grained zone(CGZ).In association with difference of microstructure between base metal and welded CGZ,so chloride SCC resistance also differ from each other.Test procedures:Constant load tensile test(CLTT) were performed for recording Esce-t curve by which corrosion cracking growth can be described, tf,fractured time,can also be recorded by the test which is taken as a electrochemical behavior and mechanical property for SCC resistance evaluation. Test environment:143°C boiling 42%MgCl2 solution is used.Besides, micro analysis were conducted with light microscopy(LM),SEM,TEM,and Auger energy spectrum(AES) so as to reveal the correlation between the data generated by the CLTT results and micro analysis.

Chelation-assisted transition metal-catalysed C–H chalcogenylations

2020 ◽  
Vol 7 (8) ◽  
pp. 1022-1060 ◽  
Author(s):  
Wenbo Ma ◽  
Nikolaos Kaplaneris ◽  
Xinyue Fang ◽  
Linghui Gu ◽  
Ruhuai Mei ◽  
...  
Keyword(s):  
Transition Metal ◽  
Recent Advances ◽  
Site Selectivity ◽  
Transition Metal Catalyzed ◽  
Metal Catalyzed

This review summarizes recent advances in C–S and C–Se formations via transition metal-catalyzed C–H functionalization utilizing directing groups to control the site-selectivity.

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