Results 41 to 50 of about 151,281 (298)
The Quantitative Structure−Property Relationship Model versus Molecular Dynamics [PDF]
, 2021 PTDC/EQU‐EQU/30060/2017The knowledge of the water solubility in ionic liquids (ILs) is an important property with an impact on the design of many physical and chemical processes, like the purification of organic compounds or the establishment of ...
Klimenko, Kyrylo +2 more
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Energy and AIThe physicochemical properties of liquid alternative fuels are important but difficult to measure/predict, especially when complex surrogate fuels are concerned.
Rodolfo S.M. Freitas, Xi Jiang
doaj +1 more source
Minimum Detour Index of Tricyclic Graphs
Journal of Chemistry, 2019 The detour index of a connected graph is defined as the sum of the detour distances (lengths of longest paths) between unordered pairs of vertices of the graph.
Wei Fang, Zheng-Qun Cai, Xiao-Xin Li
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UNDERSTANDING QUANTITATIVE STRUCTURE–PROPERTY RELATIONSHIPS UNCERTAINTY IN ENVIRONMENTAL FATE MODELING [PDF]
Environmental Toxicology and Chemistry, 2013 Abstract In cases in which experimental data on chemical-specific input parameters are lacking, chemical regulations allow the use of alternatives to testing, such as in silico predictions based on quantitative structure–property relationships (QSPRs).
Sarfraz Iqbal, M. +6 more
openaire +3 more sources
Quantitative Structure–Property Relationship for Flash Points of Alcohols [PDF]
, 2016 In this paper, quantitative structure–property relationship (QSPR) models have been developed to predict flash points for some common alcohols based on a data set of 151 components.
Aboozar Khajeh (2033584) +1 more
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Quantitative structure-property relationship studies for the prediction of the vapor pressure of volatile organic compounds [PDF]
Journal of the Serbian Chemical Society, 2019 A theoretical model (QSPR) using multiple linear regression analysis for predicting the vapor pressure (pv) of volatile organic compounds (VOCs) has been developed. A series of 51 compounds were analyzed by multiple linear regression analysis. First, the
Zine Mounia +3 more
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FEBS Letters, EarlyView.An unexpected alternative interaction site for ethyl viologen was identified in formate dehydrogenase 1 from Methylorubrum extorquens. Combined mutagenesis, kinetic analysis, and docking revealed that aromatic residues near an iron–sulfur cluster enable flavin mononucleotide‐independent electron transfer, offering a framework for engineering improved ...
Eleni G. Poloniataki, Yong Hwan Kim
wiley +1 more source
Quantitative Structure-activity Relationship [PDF]
, 2017 The book, which is related to QSAR in sciences, is divided into five main chapters. The first chapter is the Introductory chapter. The second chapter aims to provide an update of the recent advances in the field of rational design of PDE inhibitors.
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Structure Features of Peptide-Type SARS-CoV Main Protease Inhibitors: Quantitative Structure Activity Relationship Study [PDF]
, 2020 In the present work, an extensive QSAR (Quantitative Structure Activity Relationships) analysis of a series of peptide-type SARS-CoV main protease (MPro) inhibitors following the OECD guidelines has been accomplished.
Vesna, Rastija +3 more
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Chemical Engineering Journal AdvancesThe performance prediction and rational design of energetic molecules (EMs) remain central challenges in their development. Traditional experimental methods are constrained by prohibitively high costs and inherent safety risks, highlighting the urgent ...
Mingchi Gao +5 more
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