energy simulations
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2022 ◽  
Vol 72 ◽  
pp. 55-62
Emilia P. Barros ◽  
Benjamin Ries ◽  
Lennard Böselt ◽  
Candide Champion ◽  
Sereina Riniker

Neutron ◽  
2022 ◽  
Vol 21 (2) ◽  
pp. 105-111
Farrukh Arif ◽  
Muhammad Wasay Uz Zaman ◽  
Rabia Khalid

All the social, economic and industrial development depends on the availability of energy. Since energy demand is increasing exponentially throughout the world, more and more CO2 is being emitted out into the atmosphere, giving rise to global warming. Therefore, establishing a sustainable environment is becoming increasingly important. It has been found through research that domestic sector contributes a great deal to the rising energy consumption. Due to prevailing energy crisis, efforts are being made to reduce the increasing energy consumption and make efficient use of energy by making the buildings energy efficient. For this, realistic assessment of energy use patterns in existing houses and buildings is necessary to assure dataset accuracy. Living lab concept integrated with sensor technologies can be used for assessment of such patterns.  This paper presents living lab concept for sensor-based energy performance assessment of Houses.  First, detailed literature review to benchmark concepts of energy efficiency of buildings, living labs concept, sensor based assessment, energy audit, and application of living lab concept has been discussed. Thereafter, sensors based living lab assessment and living lab approach has been introduced as being utilized by the author in a research project for development of guidelines for energy efficient housing. The paper also highlights important parameters to be monitored that effect energy performance. The concept reflects usefulness of living lab concept for sensor-based energy performance assessment of houses that help in substantial reduction in the energy consumption. As such data can be utilized for both realistic energy simulations by improving level of development of models as well as better usage comparisons with modeled analysis, hence helping in identifying true and effective improvement measures

2022 ◽  
Vol 19 (1 Jan-Jun) ◽  
Syella Ayunisa Rani ◽  
Heru Kuswanto ◽  
Himawan Putranta ◽  
Aditya Yoga Purnama ◽  
Wipsar Sunu Brams Dwandaru

This study aims to find equations and simulations that satisfy the characteristics of graphene’s energy dispersion and identify misconceptions that may occur. Here we give students nine articles about graphene’s dispersion energy. They were asked to identify the equations, parameters, and software used in each of the articles. The assignment was then to make the distribution of the data in a spreadsheet. The parameters used were the lattice constant of 2.46 Å, the range of the k wave function for the x and y axes of -2πa to 2πa, and the interval for each range of 0.1. Each equation is divided into two parts, E(+) and E(-). The analysis was carried out by making a slice in the middle of the x and y axes, as well as the main and off-diagonals. Graphene has Dirac points where the band gap is zero. This means that there is no distance or very small distance between the valence and conduction bands. From this activity, it can be concluded that Rozhkov (2016) has the equations and simulations that best satisfy graphene’s dispersion energy. Misconceptions occur in almost all existing equations and simulations.

2021 ◽  
Jordi Hintzen ◽  
Huida Ma ◽  
Hao Deng ◽  
Apolonia Witecka ◽  
Steffen B. Andersen ◽  

Histidine methyltransferase SETD3 plays an important role in human biology and diseases. Previously, we showed that SETD3 catalyzes N3-methylation of histidine 73 in β-actin (Kwiatkowski et al., 2018). Here we report integrated synthetic, biocatalytic, biostructural and computational analyses on human SETD3-catalyzed methylation of β-actin peptides possessing histidine and its structurally and chemically diverse mimics. Our enzyme assays supported by biostructural analyses demonstrate that SETD3 has a broader substrate scope beyond histidine, including N-nucleophiles on the aromatic and aliphatic side chains. Quantum mechanical/molecular mechanical (QM/MM) molecular dynamics and free-energy simulations provide insight into binding geometries and the free energy barrier for the enzymatic methyl transfer to histidine mimics, further supporting experimental data that histidine is the superior SETD3 substrate over its analogs. This work demonstrates that human SETD3 has a potential to catalyze efficient methylation of several histidine mimics, overall providing mechanistic, biocatalytic and functional insight into β-actin histidine methylation by SETD3.

Gian Marco Elisi ◽  
Laura Scalvini ◽  
Alessio Lodola ◽  
Marco Mor ◽  
Silvia Rivara

Energies ◽  
2021 ◽  
Vol 14 (23) ◽  
pp. 7927
Woong June Chung ◽  
Sang Hoon Park

The thermally activated building system (TABS) can reduce the peak load by integrating with the ground heat exchangers. When integrated, the cost of groundwork and stability of the ground temperature would counteract because the weather conditions would influence the ground temperature in shallow depth. However, previous studies on TABS assumed constant ground temperatures such as average outdoor air temperature. In this study, ground temperatures in different depths are simulated for their detailed investigations, and simulated results of ground temperature were applied to building energy simulations for observing the load-handled ratio (LHR), representing the peak load reduction by TABS evaluated in various weather conditions. Simulation results of ground temperatures from 1 m to 39 m depths show that the temperature stabilized at 2 m to 11 m depths depending on the characteristics of the outdoor air temperature. LHR increased as the ground depth increased because the ground temperature at shallow depths increased during peak hours. Ground depths of 8 m were found ideal for maintaining consistent LHR for all weather conditions. Detailed observation of ground temperature and its effect on LHR in various weather conditions can help system engineers design and operate the TABS with the ground system.

2021 ◽  
Vol 17 (11) ◽  
pp. e1009152
Willem Jespers ◽  
Laura H. Heitman ◽  
Adriaan P. IJzerman ◽  
Eddy Sotelo ◽  
Gerard J. P. van Westen ◽  

Transmembranal G Protein-Coupled Receptors (GPCRs) transduce extracellular chemical signals to the cell, via conformational change from a resting (inactive) to an active (canonically bound to a G-protein) conformation. Receptor activation is normally modulated by extracellular ligand binding, but mutations in the receptor can also shift this equilibrium by stabilizing different conformational states. In this work, we built structure-energetic relationships of receptor activation based on original thermodynamic cycles that represent the conformational equilibrium of the prototypical A2A adenosine receptor (AR). These cycles were solved with efficient free energy perturbation (FEP) protocols, allowing to distinguish the pharmacological profile of different series of A2AAR agonists with different efficacies. The modulatory effects of point mutations on the basal activity of the receptor or on ligand efficacies could also be detected. This methodology can guide GPCR ligand design with tailored pharmacological properties, or allow the identification of mutations that modulate receptor activation with potential clinical implications.

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