Role of water coordination at zinc binding site and its catalytic pathway of dizinc creatininase: insights from quantum cluster approach
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-022-00451-8
Abstract: Creatininase is a key enzyme of creatinine-metabolizing pathway in mammals, and has a great potential for diagnostic application. It catalyzes the reversible conversion of creatinine to creatine. Here, we investigated its reaction mechanism with density… read more here.
Keywords: role; proton; reaction; creatininase ... See more keywords
A DFT study on the chiral synthesis of R-phenylacetyl carbinol within the quantum chemical cluster approach
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.03.066
Abstract: Abstract The reaction pathway leading to R-phenylacetyl carbinol within the quantum chemical cluster approach is addressed by means of density functional theory (DFT) calculations. The study includes calculation of Fukui functions, activation free energies, and… read more here.
Keywords: chemical cluster; quantum chemical; cluster approach; phenylacetyl carbinol ... See more keywords
Economic systems in developing countries – A macro cluster approach
Sign Up to like & getrecommendations! Published in 2019 at "Economic Systems"
DOI: 10.1016/j.ecosys.2019.100692
Abstract: Abstract This study is an attempt to close a gap in the comparative capitalism literature. Studies in that field focus mostly on industrialized countries, discuss economic systems in developing regions separately, and do not provide… read more here.
Keywords: systems developing; industrialized countries; developing countries; cluster approach ... See more keywords
Phenomenological configurations of workplace bullying: A cluster approach
Sign Up to like & getrecommendations! Published in 2019 at "Personality and Individual Differences"
DOI: 10.1016/j.paid.2019.05.001
Abstract: Abstract The present study represents an innovative contribution combining an articulated description of phenomenological manifestations of bullying with an in-depth picture of individual processes operating within the regulative system. Phenomenological configurations of bullying were identified… read more here.
Keywords: phenomenological configurations; bullying cluster; configurations workplace; workplace bullying ... See more keywords
Quantum Mechanical-Cluster Approach to Solve the Bioisosteric Replacement Problem in Drug Design
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01212
Abstract: Bioisosteres are molecules that differ in substituents but still have very similar shapes. Bioisosteric replacements are ubiquitous in modern drug design, where they are used to alter metabolism, change bioavailability, or modify activity of the… read more here.
Keywords: cluster approach; quantum mechanical; drug design; mechanical cluster ... See more keywords
Ab Initio Cluster Approach for High Harmonic Generation in Liquids
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00235
Abstract: High harmonic generation (HHG) takes place in all phases of matter. In gaseous atomic and molecular media, it has been extensively studied and is very well understood. In solids, research is ongoing, but a consensus… read more here.
Keywords: cluster approach; initio cluster; high harmonic; harmonic generation ... See more keywords
Cluster approach integrating weighted geometric aggregation operator to appraise industrial robot: Knowledge based decision support system
Sign Up to like & getrecommendations! Published in 2018 at "Kybernetes"
DOI: 10.1108/k-11-2016-0332
Abstract: Purpose Robot appraisement under various dimensions and directions is a crucial issue in real-time manufacturing scenario. Logistic robots are programable-independent movable devices capable of transporting stuffs in a logistic cycle. The purpose of this paper… read more here.
Keywords: cluster approach; geometric aggregation; aggregation operator; robot ... See more keywords
Partial Measurement Invariance: Extending and Evaluating the Cluster Approach for Identifying Anchor Items
Sign Up to like & getrecommendations! Published in 2021 at "Applied Psychological Measurement"
DOI: 10.1177/01466216211042809
Abstract: When measurement invariance does not hold, researchers aim for partial measurement invariance by identifying anchor items that are assumed to be measurement invariant. In this paper, we build on Bechger and Maris’s approach for identification… read more here.
Keywords: anchor items; cluster approach; measurement invariance; approach ... See more keywords