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Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST

18.06.2016 | Steven Ramsey, Crystal Nguyen, Romelia Salomon‐Ferrer, Ross C. Walker, Michael K. Gilson, Tom Kurtzman, Journal of Computational Chemistry, 2016

The expulsion of water from surfaces upon molecular recognition and nonspecific association makes a major contribution to the free energy changes of these processes. In order to facilitate the characterization of water structure and thermodynamics on surfaces, we have incorporated Grid ...


CarbBuilder: Software for building molecular models of complex oligo‐ and polysaccharide structures

18.06.2016 | Michelle M. Kuttel, Jonas Ståhle, Göran Widmalm, Journal of Computational Chemistry, 2016

CarbBuilder is a portable software tool for producing three‐dimensional molecular models of carbohydrates from the simple text specification of a primary structure. CarbBuilder can generate a wide variety of carbohydrate structures, ranging from monosaccharides to large, branched ...


Sensors, Vol. 16, Pages 910: Position Accuracy Improvement by Implementing the DGNSS-CP Algorithm in Smartphones

18.06.2016 | Yoon, Donghwan ; Kee, Changdon ; Seo, Jiwon ; Park, Byungwoon, Sensors, 2016

The position accuracy of Global Navigation Satellite System (GNSS) modules is one of the most significant factors in determining the feasibility of new location-based services for smartphones. Considering the structure of current smartphones, it is impossible to apply the ordinary range-domain ...


Energies, Vol. 9, Pages 469: Coordination Control Strategy for AC/DC Hybrid Microgrids in Stand-Alone Mode

18.06.2016 | Aryani, Dwi Riana; Song, Hwachang, Energies, 2016

Interest in DC microgrids is rapidly increasing along with the improvement of DC power technology because of its advantages. To support the integration process of DC microgrids with the existing AC utility grids, the form of hybrid AC/DC microgrids is considered for higher power conversion ...


IJERPH, Vol. 13, Pages 603: Increased Eating Frequency Is Associated with Lower Obesity Risk, But Higher Energy Intake in Adults: A Meta-Analysis

17.06.2016 | Wang, Yue-Qiao ; Zhang, Yun-Quan ; Zhang, Fei ; Zhang, Yi-Wen ; Li, Rui ; Chen, Guo-Xun, International Journal of Environmental Research and Public Health, 2016

Body weight is regulated by energy intake which occurs several times a day in humans. In this meta-analysis, we evaluated whether eating frequency (EF) is associated with obesity risk and energy intake in adults without any dietary restriction. Experimental and observational studies published ...


Digital Evaluation of Orbital Cyst Associated with Microphthalmos: Characteristics and Their Relationship with Orbital Volume

17.06.2016 | Ying Cui; Yue Zhang; Qinglin Chang; Junfang Xian; Zhijia Hou; Dongmei Li, PLoS ONE, 2016

by Ying Cui, Yue Zhang, Qinglin Chang, Junfang Xian, Zhijia Hou, Dongmei Li Purpose To study the characteristics of orbital cyst associated with microphthalmos in a group of Chinese patients, and to analyze the relationship between orbital cyst and orbital volume. Design Cross-sectional ...


Sustainability, Vol. 8, Pages 564: Sustainable Supply Chain Management: The Influence of Disposal Scenarios on the Environmental Impact of a 2400 L Waste Container

17.06.2016 | Galve, José Eduardo; Elduque, Daniel ; Pina, Carmelo ; Javierre, Carlos, Sustainability, 2016

This paper analyzes the influence of the supply chain management on the environmental impact of a 2400 L waste disposal container used in most cities of Spain. The studied functional unit, a waste disposal container, made up mostly of plastic materials and a metallic structure, and manufactured ...


Error Sensitivity to Environmental Noise in Quantum Circuits for Chemical State Preparation

17.06.2016 | Nicolas P. D. Sawaya; Mikhail Smelyanskiy; Jarrod R. McClean; Alán Aspuru-Guzik, Journal of Chemical Theory and Computation, 2016

Calculating molecular energies is likely to be one of the first useful applications to achieve quantum supremacy, performing faster on a quantum than a classical computer. However, if future quantum devices are to produce accurate calculations, errors due to environmental noise and algorithmic ...


Connecting Linear Polymers Molecular Structure to Viscoelastic Properties and Melt Flow Index

16.06.2016 | Vasileios Touloupidis, Christof Wurnitsch, Alexandra Albunia, Girish Galgali, Macromolecular Theory and Simulations, 2016

A modeling pathway and software tool for linking entangled linear polymer molecular properties to linear viscoelasticity and melt index (MI) values is presented. A reptation model links molecular properties to the flow curve, and then, an ANSYS Polyflow model calculates MI values based on the ...


Computer‐Aided Production of Scaffolded DNA Nanostructures from Flat Sheet Meshes

15.06.2016 | Erik Benson, Abdulmelik Mohammed, Alessandro Bosco, Ana I. Teixeira, Pekka Orponen, Björn Högberg, Angewandte Chemie, 2016

Abstract The use of DNA as a nanoscale construction material has been a rapidly developing field since the 1980s, in particular since the introduction of scaffolded DNA origami in 2006. Although software is available for DNA origami design, the user is generally limited to architectures where ...


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