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On the mechanical properties of novamene: A fully atomistic molecular dynamics and DFT investigation

We have investigated through fully atomistic reactive molecular dynamics and density functional theory simulations, the mechanical properties and fracture dynamics of single-ringed novamene (1R-novamene), a new 3D carbon allotrope structure recently proposed. Our results showed that 1R-novamene is an anisotropic structure with relation to tensile deformation. Although 1R-novamente shares some mechanical features with other carbon allotropes, it also exhibits distinct ones, such as, extensive structural reconstructions.

Saturday, July 28, 2018 - 14:36
High‐Performance Collision Cross Section - HPCCS

Ion Mobility Mass Spectrometry is becoming an increasingly helpful tool for characterizing the structure and conformational properties of biomacromolecules, but obtaining the desired structural information is challenging and relies heavily on theoretical calculations of the molecule's collision cross section (CCS).

Wednesday, July 4, 2018 - 11:02
Prediction of kinetics of protein folding with non-redundant contact information

Folding rates can be predicted using less than 5% of the contacts of a protein with the same accuracy than with the full contact Information.

Wednesday, June 20, 2018 - 14:26
Pint of Science 2018 - Campinas, Brasil

Cientistas de 56 cidades brasileiras participam de um dos maiores eventos dedicados à divulgação da ciência no mundo: o Pint of Science. Nos dias 14, 15 e 16 de maio, eles se unem a pesquisadores de outros 20 países e deixam as bancadas dos laboratórios para ocupar mesas de bares e conversar sobre suas pesquisas com a população.

Tuesday, May 8, 2018 - 18:43
Estudo que otimiza a degradação do PET tem participação do eScience e ganha visibilidade na mídia
Estudo internacional que otimizou a enzima que decompõe o PET contou com a participação de pesquisadores brasileiros do CEPID CCES-eScience e chamou a atenção de diversos canais de comunicação dentro e fora do Brasil.
Monday, May 7, 2018 - 18:29
O eScience na Revista Pesquisa Fapesp

O CEPID CCES eScience está na edição 265 da Revista Pesquisa Fapesp.

Friday, May 4, 2018 - 19:32
Insights on the mechanism of water-alcohol separation in multilayer graphene oxide membranes: Entropic versus enthalpic factors

Experimental evidence has shown that graphene oxide (GO) can be impermeable to liquids, vapors and gases, while it allows a fast permeation of water molecules. Theoretical studies to understand the filtration mechanisms come mostly from water desalination, while very few works have been dedicated to alcohol dehydration. In this work, we have investigated the molecular level mechanism underlying the alcohol/water separation inside GO membranes.

Friday, May 4, 2018 - 15:57
Characterization and engineering of a plastic-degrading aromatic polyesterase

Poly(ethylene terephthalate) (PET) is one of the most abundantly produced synthetic polymers and is accumulating in the environment at a staggering rate as discarded packaging and textiles. The properties that make PET so useful also endow it with an alarming resistance to biodegradation, likely lasting centuries in the environment. Our collective reliance on PET and other plastics means that this buildup will continue unless solutions are found.

Friday, May 4, 2018 - 14:28
5º Encontro de Divulgação de Ciência e Cultura

Cepid CCES-eScience participará do 5º Encontro de Divulgação de Ciência e Cultura - EDICC, cujo tema será "Ciência, tecnologia e cultura: resistir e transbordar". A apresentação do projeto de Educação e Difusão do Conhecimento do eScience será na terça-feira (24/04) às 13h30, na Sala 4 no Prédio da Engenharia Básica, na Unicamp (Rua João Pandiá Calógeras, 110).

Friday, April 20, 2018 - 18:03
I Simpósio de Difusão Científica em Cepids

O Cepid CCES-eScience participará do I Simpósio de Difusão Científica em Cepids, uma proposta do Centro de Desenvolvimento de Materiais Funcionais (CDMF) e do Laboratório Aberto de Interatividade para a Disseminação do Conhecimento Científico e Tencológico (LAbI) da Universidade Federal de São Carlos (UFSCar).

Tuesday, April 17, 2018 - 12:09

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