Results 71 to 80 of about 11,792 (181)

Ion modeling and ligand-protein binding calculation with a polarizable force field

, 2009
textSpecific recognition of ligands including metal ions by proteins is the key of many crucial biological functions and systems. Accurate prediction of the binding strength not only sheds light on the mechanism of the molecular recognition but also ...
Jiao, Dian
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Índice semi-empírico eletrotopológico: um novo descritor molecular usado em estudos de correlação quantitativa entre estrutura e retenção cromatográfica para compostos de interesse [PDF]

, 2009
Tese (doutorado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas, Programa de Pós-Graduação em Química, Florianópolis, 2009.Neste trabalho, um novo índice topológico é proposto, baseado na observação de que a retenção ...
Souza, Érica Silva
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Understanding the Mechanism of Triplet-Triplet Energy Transfer in the Photocatalytic [2+2] Cycloaddition: Insights from Quantum Chemical Modeling

This study investigates the mechanism of the [2+2] photocycloaddition reaction of 3-(but-3-enyl)oxyquinolone using a chiral xanthone-containing triplet sensitizer. Quantum chemical computer models were utilized to examine the substrate-catalyst encounter
Hyejin, Moon, Jiyong, Park, Eunji, Lee, Mu-Hyun, Baik   +3 more
core   +1 more source

Machine learning methods in chemoinformatics

, 2014
Machine learning algorithms are generally developed in computer science or adjacent disciplines and find their way into chemical modeling by a process of diffusion.
John B. O. Mitchell, Mitchell, J.B.O.
core   +1 more source

Thermal transport in Ag ₈ T S ₆ ( T = Si, Ge, Sn) argyrodites: an integrated experimental, quantum-chemical, and computational modelling study

Journal of Materials Chemistry A
Argyrodite-type Ag-based sulfides combine exceptionally low lattice thermal and high ionic conductivity, making them promising candidates for thermoelectric and solid-state energy applications.
Joana Bustamante, Anupama Ghata, Aakash A. Naik, Christina Ertural, Katharina Ueltzen, Wolfgang G. Zeier, Janine George   +6 more
openaire   +1 more source

Quantum Genetics, Quantum Automata and Quantum Computation

, 2004
The concepts of quantum automata and quantum computation are studied in the context of quantum genetics and genetic networks with nonlinear dynamics. In a previous publication (Baianu,1971a) the formal concept of quantum automaton was introduced and its ...
Baianu, Professor I. C.
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Hybrid computer simulation of atomic orbitals of one electron system

, 1998
Due to the character of the original source materials and the nature of batch digitization, quality control issues may be present in this document. Please report any quality issues you encounter to digital@library.tamu.edu, referencing the URI of the ...
Balasubramanium, Prabaker
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Charge-dependent non-bonded interaction methods for use in quantum mechanical modeling of condensed phase reactions [PDF]

, 2015
University of Minnesota Ph.D. dissertation. October 2015. Major: Chemistry. Advisor: Darrin York. 1 computer file (PDF); x, 194 pages.Molecular modeling and computer simulation techniques can provide detailed insight into biochemical phenomena.
Kuechler, Erich
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Network Biology
Network Biology ISSN 2220-8879
Network Biology (ISSN 2220-8879)
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Network Biology (http://www.iaees.org/publications/journals/nb/online-version.asp)

Network Biology
Network Biology ISSN 2220-8879
networkbiology@iaees.org
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