Results 21 to 30 of about 120,723 (210)

Computation of Vertex-Based Topological Descriptors of Organometallic Monolayers of TM3C12S12

Journal of Mathematics, 2021
Topological descriptors are mathematical values related to chemical structures which are associated with different physicochemical properties. The use of topological descriptors has a great contribution in the field of quantitative structure-property ...
Dalal Alrowaili, Faraha Ashraf, Rifaqat Ali, Arsalan Shoukat, Aqila Shaheen, Mehran Azeem, Imran Siddique   +6 more
doaj   +1 more source

Design of novel high-performance fuels with artificial intelligence: Case study for spark-ignition engine applications

Applications in Energy and Combustion Science
The ever-increasing importance of both energy security and sustainability motivates the design of carbon-neutral petroleum replacements from renewable resources. Fuel candidates are conventionally selected from existing databases with limited scope. This
Zhuo Chen, Florian vom Lehn, Heinz Pitsch, Liming Cai   +3 more
doaj   +1 more source

Artificial Neural Network and Support Vector Regression Applied in Quantitative Structure-property Relationship Modelling of Solubility of Solid Solutes in Supercritical CO2 [PDF]

Kemija u Industriji, 2020
In this study, the solubility of 145 solid solutes in supercritical CO2 (scCO2) was correlated using computational intelligence techniques based on Quantitative Structure-Property Relationship (QSPR) models.
Mohammed Moussaoui, Maamar Laidi, Salah Hanini, Mohamed Hentabli   +3 more
doaj   +1 more source

Descriptors-based machine-learning prediction of cetane number using quantitative structure–property relationship

Energy and AI
The 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
doaj   +1 more source

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, Bouakkadia Amel, Lourici Leila, Messadi Djelloul   +3 more
doaj   +1 more source

An unexpected alternative viologen electron mediator site in tungsten‐containing formate dehydrogenase

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

Machine-learning-driven QSPR models for energetic molecules: A review on safety and energetic properties prediction

Chemical Engineering Journal Advances
The 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, Tengxin Huang, Mingtian Li, Yingjun Zhang, Liangliang Wang, Junjie Ding   +5 more
doaj   +1 more source

Artificial Intelligence in Drug Design

Molecules, 2018
Artificial Intelligence (AI) plays a pivotal role in drug discovery. In particular artificial neural networks such as deep neural networks or recurrent networks drive this area.
Gerhard Hessler, Karl-Heinz Baringhaus
doaj   +1 more source

Cell geometry and membrane protein crowding constrain Escherichia coli growth rate, overflow metabolism, respiration, and maintenance energy

FEBS Letters, EarlyView.
The physical dimensions and shape of bacterial cells define the surface area available to acquire nutrients and the volume available for synthesizing proteins and DNA. Here, we use computational systems biology to decode the importance of cell geometry as a major determinant of prokaryotic phenotype, including growth rate and metabolic efficiency. This
Ross P. Carlson, Tomáš Gedeon, Mauricio Garcia Benitez, Campbell Putnam, William R. Harcombe, Radhakrishnan Mahadevan, Ashley E. Beck   +6 more
wiley   +1 more source