Results 71 to 80 of about 535,188 (168)

Single-molecule kinetic exploration of functional sub-states in an evolving phosphotriesterase

Nature Communications
Enzymes can exist in multiple stable functional states or sub-states, revealing substantial molecule-to-molecule heterogeneity in catalytic rates even within populations expressed from a clonal gene.
Morito Sakuma, Dhani Ram Mahato, Ferran Feixas, Colin J. Jackson, Eiji Nakata, Sílvia Osuna, Nobuhiko Tokuriki   +6 more
doaj   +1 more source

Intrinsic enzymatic properties modulate the self-propulsion of micromotors

Nature Communications, 2019
Self-propulsion of biocatalytic micro- and nanomotors is facilitated by enzymes converting substrates into products. Here, the authors show that intrinsic enzymatic properties such as conformational changes are crucial for the self-propulsion of silica ...
Xavier Arqué, Adrian Romero-Rivera, Ferran Feixas, Tania Patiño, Sílvia Osuna, Samuel Sánchez   +5 more
doaj   +1 more source

Classical QSAR and Docking Simulation of 4-Pyridone Derivatives for Their Antimalarial Activity

Molecules, 2018
In this work, the minimum energy structures of 22 4-pyridone derivatives have been optimized at Density Functional Theory level, and several quantum molecular, including electronic and thermodynamic descriptors, were computed for these substrates in ...
Máryury Flores-Sumoza, Jackson J. Alcázar, Edgar Márquez, José R. Mora, Jesús Lezama, Esneyder Puello   +5 more
doaj   +1 more source

Destilação por película para misturas binárias [PDF]

, 2013
Dissertação (mestrado) - Universidade Federal de Santa Catarina, Centro Tecnológico, Programa de Pós-Graduação em Engenharia Química, Florianópolis, 2013A operação de colunas de destilação é um processo dispendioso em vários sentidos.
Parisotto, Iaçanã George Berté
core  

Selective O₂/N₂ Separation Using Grazyne Membranes: A Computational Approach Combining Density Functional Theory and Molecular Dynamics

Nanomaterials
The separation of oxygen (O2) and nitrogen (N2) from air is a process of utmost importance nowadays, as both species are vital for numerous fundamental processes essential for our development.
Adrià Calzada, Francesc Viñes, Pablo Gamallo   +2 more
doaj   +1 more source

Jogo computacional 3D em primeira pessoa: uma possibilidade para o ensino de química

Revista Brasileira de Ensino de Ciência e Tecnologia, 2019
Nas últimas duas décadas, a utilização dos computadores tem se intensificado no ambiente escolar. A tecnologia envolvida no ambiente computacional tornou-se indissociável do cotidiano dos estudantes, de forma o lúdico ganhou importância e os jogos ...
Haroldo Luis Ribas, Fabiana Roberta Gonçalves e Silva Hussein, Carlos Alberto Marques   +2 more
doaj   +1 more source

QUÍMICA ANALÍTICA INSTRUMENTAL - FACULTAD DE QUÍMICA

, 2003
Programa de Aprendizaje de QUÍMICA ANALÍTICA INSTRUMENTAL de la Facultad de ...
INGENIERÍA QUÍMICA
core  

GRID Superscalar aplicat a la química computacional [PDF]

, 2009
La química computacional és la branca de la química que se n’encarrega de la utilització d’entorns computacionals per la resolució de problemes químics.
Díaz Capell, Joan
core   +1 more source

Bayesian neural networks versus deep ensembles for uncertainty quantification in machine learning interatomic potentials

Machine Learning: Science and Technology
Neural-network-based machine learning interatomic potentials have emerged as powerful tools for predicting atomic energies and forces, enabling accurate and efficient simulations in atomistic modeling.
Riccardo Farris, Emanuele Telari, Nongnuch Artrith, Konstantin M Neyman, Albert Bruix   +4 more
doaj   +1 more source

Multi-addition on nano-encapsulated fullerene derivatives bearing one functional group: Impact of the initial moiety

Next Materials
Fullerene multi-adducts have drawn significant research interest due to their remarkable properties, which often surpass those of mono-adducts across various applications.
Anna Pantelia, Tània Pèlachs, Clara Sabrià, Carles Fuertes-Espinosa, Leandros P. Zorba, Georgios Rotas, Ferran Feixas, Xavi Ribas, Georgios C. Vougioukalakis   +8 more
doaj   +1 more source