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On Mobius Duality and Coarse-Graining
(Springer, 2016)
We study duality relations for zeta and Mobius matrices and monotone conditions on the kernels. We focus on the cases of families of sets and partitions. The conditions for positivity of the dual kernels are stated in terms ...
Coarse-grained simulations of heme proteins: Validation and study of large conformational transitions
(American Chemical Society, 2016-07)
Heme proteins are ubiquitous in nature and perform many diverse functions in all kingdoms of life. Many of these functions are related to large-scale conformational transitions and allosteric processes. Sampling of these ...
CG2AA: Backmapping protein coarse-grained structures
(Oxford University Press, 2016-04)
Coarse grain (CG) models allow long-scale simulations with a much lower computational cost than that of all-atom simulations. However, the absence of atomistic detail impedes the analysis of specific atomic interactions ...
Coarse grained approach for volume conserving models
(Elsevier, 2013-03)
Volume conserving surface (VCS) models without deposition and evaporation, as well as ideal molecular-beam epitaxy models, are prototypes to study the symmetries of conserved dynamics. In this work we study two similar VCS ...
Formation of Ordered Mesostructured TiO 2 Thin Film: A Soft Coarse-Grained Simulation Study
(Royal Society of Chemistry, 2017-10)
Ordered mesostructured TiO2 thin films are employed in diverse applications ranging from catalysis and sensing, to photovoltaic and lithium-ion batteries. Experimentally these mesostructured thin films are fabricated via ...
Composition and orientation effects on the final recrystallization texture of coarse-grained Nb-containing AISI 430 ferritic stainless steels
(ELSEVIER SCIENCE SA, 2011)
Composition and orientation effects on the final recrystallization texture of three coarse-grained Nb-containing AISI 430 ferritic stainless steels (FSSs) were investigated. Hot-bands of steels containing distinct amounts ...
High-resolution coarse-grained model of hydrated anion-exchange membranes that accounts for hydrophobic and ionic interactions through short-ranged potentials
(American Chemical Society, 2016-11)
Molecular simulations provide a versatile tool to study the structure, anion conductivity, and stability of anion-exchange membrane (AEM) materials and can provide a fundamental understanding of the relation between structure ...
Vapor pressure of aqueous solutions of electrolytes reproduced with coarse-grained models without electrostatics
(American Chemical Society, 2016-05)
The vapor pressure of water is a key property in a large class of applications from the design of membranes for fuel cells and separations to the prediction of the mixing state of atmospheric aerosols. Molecular simulations ...
Macro-Micromechanical Properties of Sandy Pebble Soil of Different Coarse-Grained Content
(Universidad Nacional de Colombia - Sede Bogotá - Facultad de Ciencias - Departamento de Geociencia, 2018-01-01)
Sandy pebble stratum is a typical discrete particle unstable stratum, mainly consisting of sand and pebble. However, the effect of coarse-grained content on the stability of stratum is not clear. This paper defined the ...
Camadas de tempestito grosso (coarse grained storm beds): exemplos do Permiano da bacia do Paraná
(Escola de Minas, 2001-07-01)
Tempestitos grossos constituem camadas delgadas de conglomerado gradando a arenito, com estratificação cruzada seguida de laminação ondulada truncante a simétrica e de drape/flaser de siltito/folhelho. Cinco exemplos ...