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Crystal Structure and Mechanism of Lysine Specific Demethylase-1
Pete G. Stravropoulos
Jan 01, 0001
The reversible methylation of specific lysine residues in histone tails is crucial in epigenetic gene regulation. LSD1, the first known lysine-specific demethylase, selectively removes monomethyl and dimethyl, but not trimethyl...
Published by: Rockefeller University
Hygrothermal performance of bio-based insulation materials
Bio-based insulation materials have the potential to make a significant contribution to the reduction in the global warming potential of the construction industry world-wide. They contribute in two ways. First they provide the...
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Developing Ethical Future Managers Embracing Sustainability
The paper describes and evaluates how a higher education institution (Budapest Business School - BBS), aspiring for AACSB accreditation, co-created innovative tools, based on the UN's Sustainable Development Goals and the...
A machine learning based intramolecular potential for a flexible organic molecule.
Quantum mechanical predictive modelling in chemistry and biology is often hindered by the long time scales and large system sizes required of the computational model. Here, we employ the kernel regression machine learning...
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Exploration, Sampling, And Reconstruction of Free Energy Surfaces with Gaussian Process Regression.
Practical free energy reconstruction algorithms involve three separate tasks: biasing, measuring some observable, and finally reconstructing the free energy surface from those measurements. In more than one dimension, adaptive...
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Laboratory scale testing of extruded earth masonry units
There has been a resurgence in use of earth as a construction material largely driven by environmental concerns. Extruded earth masonry is a method of earth brick production that utilises existing fired brick manufacturing...
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Atomic permutationally invariant polynomials for fitting molecular force fields
Abstract: We introduce and explore an approach for constructing force fields for small molecules, which combines intuitive low body order empirical force field terms with the concepts of data driven statistical fits of recent...
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Steady-state and dynamic hygrothermal performance of rendered straw bale walls

Wheat straw, in the form of compacted bales, is increasingly used as thermal insulation in the external walls of buildings. Common practice is to use a render finish, applied directly to surface of the straw bales, to protect...

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Many-Body Coarse-Grained Interactions Using Gaussian Approximation Potentials.
ST John, Gábor Csányi
Jan 31, 2018
We introduce a computational framework that is able to describe general many-body coarse-grained (CG) interactions of molecules and use it to model the free energy surface of molecular liquids as a cluster expansion in terms of...
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Influence of clay minerals and associated minerals in alkali activation of soils
Alkali activation is promising for low environmental impact soil stabilisation. Given soils’ complexity, there is a lack of fundamental understanding of how the different components in soil influence their alkali activation...
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