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2.139 Aktuelle Fachpublikationen zum Thema Software


Lightweight object oriented structure analysis: Tools for building tools to analyze molecular dynamics simulations

18.10.2014 | Tod D. Romo, Nicholas Leioatts, Alan Grossfield, Journal of Computational Chemistry, 2014

LOOS (Lightweight Object Oriented Structure‐analysis) is a C++ library designed to facilitate making novel tools for analyzing molecular dynamics simulations by abstracting out the repetitive tasks, allowing developers to focus on the scientifically relevant part of the problem. LOOS supports ...


Scents and sense: In silico perspectives on olfactory receptors

18.10.2014 | Charleen G. Don, Sereina Riniker, Journal of Computational Chemistry, 2014

Olfactory receptors (ORs) represent the largest subfamily of the superfamily G protein‐coupled receptors (GPCRs). This family of membrane receptors functions as essential gateway for activation of many cellular signaling pathways. Finding universal principles underlying GPCR activation by ...


Numerical Study of the Formation of Soot Precursors during Low-Temperature Combustion of a n-Butanol–Diesel Blend

17.10.2014 | Xiaorong Zhou; Mengtian Song; Haozhong Huang; Ruzhi Yang; Mingxia Wang; Jiaxing Sheng, Energy & Fuels, 2014

To study the soot precursor emission characteristics of a n-butanol–diesel blend during low-temperature combustion (LTC), a model of n-heptane, n-butanol, polycyclic aromatic hydrocarbons (PAHs), and toluene was chosen. Computational fluid dynamics (CFD) software was used to establish a ...


Accurate Assignment of Significance to Neuropeptide Identifications Using Monte Carlo K-Permuted Decoy Databases

17.10.2014 | Malik N. Akhtar et al., PLoS ONE, 2014

by Malik N. Akhtar, Bruce R. Southey, Per E. Andrén, Jonathan V. Sweedler, Sandra L. Rodriguez-Zas In support of accurate neuropeptide identification in mass spectrometry experiments, novel Monte Carlo permutation testing was used to compute significance values. Testing was based on k-permuted ...


Development of a Straightforward and Robust Technique to Implement Hadamard Encoded Multiplexing to High-Performance Liquid Chromatography

15.10.2014 | Alexander F. Siegle; Oliver Trapp, Analytical Chemistry, 2014

High-performance liquid chromatography (HPLC) is an indispensable technique to separate, quantify, and identify a broad range of compounds. Recent advances in HPLC technology led to the development of ultrahigh-performance instruments that allow rapid sample analysis with high efficiency. ...


Modeling of Gradual Internal Reforming process over Ni‐YSZ SOFC anode with a catalytic layer

15.10.2014 | Kelly Girona, Sébastien Sailler, Patrick Gélin, Nicolas Bailly, Samuel Georges, Yann Bultel, The Canadian Journal of Chemical Engineering, 2014

Abstract Methane appears to be a fuel of great interest for SOFC systems because it can be directly converted into hydrogen by Internal Reforming within the SOFC anode. To cope with carbon formation, a new SOFC cell configuration combining a catalyst layer with a classical anode was ...


Environmental assessment of a bottom-up hydrolytic synthesis of TiO2 nanoparticles

14.10.2014 | Martina Pini; Roberto Rosa; Paolo Neri; Federica Bondioli; Anna Maria Ferrari, Green Chemistry, 2014

A green metrics evaluation of the bottom-up hydrolytic sol–gel synthesis of titanium dioxide (TiO2) nanoparticles has been performed by following two different approaches, namely, EATOS software and LCA methodology. Indeed, the importance of engineered nanomaterials is increasing worldwide in ...


Molecular Simulations with Solvent Competition Quantify Water Displaceability and Provide Accurate Interaction Maps of Protein Binding Sites

14.10.2014 | Daniel Alvarez-Garcia; Xavier Barril, Journal of Medicinal Chemistry, 2014

Binding sites present well-defined interaction patterns that putative ligands must meet. Knowing them is essential to guide structure-based drug discovery projects. However, complex aspects of molecular recognition—such as protein flexibility or the effect of aqueous solvation—hinder accurate ...


MS2Analyzer: A Software for Small Molecule Substructure Annotations from Accurate Tandem Mass Spectra

14.10.2014 | Yan Ma; Tobias Kind; Dawei Yang; Carlos Leon; Oliver Fiehn, Analytical Chemistry, 2014

Systematic analysis and interpretation of the large number of tandem mass spectra (MS/MS) obtained in metabolomics experiments is a bottleneck in discovery-driven research. MS/MS mass spectral libraries are small compared to all known small molecule structures and are often not freely available. ...


A non-invasive, bioimpedance-based 2-dimensional imaging system for detection and localization of pathological epithelial tissues

13.10.2014 | Author(s): Congo Tak-Shing Ching , Jhih-Hao Chen, Sensors and Actuators B: Chemical, 2014

Publication date: January 2015 Source:Sensors and Actuators B: Chemical, Volume 206 Author(s): Congo Tak-Shing Ching , Jhih-Hao Chen The aim of this study is to design, construct and evaluate a 2-dimensional (2D) imaging system based on measurements of bioimpedance, for non-invasive ...


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