Notícias

Painéis premiados no XIX SBQT

Por inidicação de da Comissão Avaliadora dos trabalhos apresentados na forma de painel, formada por cerca de 30 pesquisadores brasileiros e estrangeiros, 4 trabalhos ganharam o Prêmio de Melhor Painel Apresentado no XIX SBQT. Eles estão listados abaixo por ordem alfabética do apresentador:
 

No. Painel Apresentador Título do trabalho
PN.032 Arnaldo F. Silva FFLUX: Adding Dispersion to a Quantum Mechanical Force-Field through Machine Learning and Electronic Correlation
PN.065 David Wilian O. de Sousa One-electron bonds from the quantum interference perspective
PN.140 Henrique Musseli Cezar Implementation of Configurational Bias Monte Carlo Method to Sample Flexible Solute in Solvent Media
PN.310 Uallisson Silva Santos Computational Study of the Interactions between TiO​2 Anatase Nanoparticles

Ver resumo completo na aba de Trabalhos Apresentados.

Publicação de trabalhos do XIX SBQT no JMM

Haverá uma edição especial do Journal of Molecular Modeling (JMM).
A submissão deve ser feita diretamente no site da revista: http://www.editorialmanager.com/jmmo/default.aspx

Tipo do artigo: TC-SBQT
Data limite para submissão: 15/Fevereiro/2018
NOVA DATA LIMITE PARA SUBMISSÃO: 15/Março/2018
Editores Associados: Prof. Kaline Coutinho (kaline@if.usp.br) e Prof. Willian Rocha (wrocha@ufmg.br)
Sugerimos que na carta de submissão indiquem 3 revisores (nome e e-mail), sendo um brasileiro de outra instituição e dois estrangeiros ou 3 estrangeiros. Esta sugestão de revisores também pode ser enviada por email para kaline@if.usp.br e wrocha@ufmg.br com JMM no assunto.

Sobre a revista JMM
2016 Impact Factor: 1.425
Aim and Scope:
The Journal of Molecular Modeling publishes all quality science that passes peer review and falls within the scope of the journal. Because of the number of manuscripts submitted to the journal and the high rejection rate, the following guidelines are provided to help assess your own work:
Life Science Modeling
    Computer-aided molecular design, rational drug design, de novo ligand design, receptor modeling and docking, QSAR, QSPR and ADME modeling.
*   Manuscripts that report fundamentally new methodology or provide experimental confirmation of the results are welcome, as are those that report new techniques and their validation. Those that use only commercially available techniques are discouraged.
*   For docking studies, at least 3 different conformations of the target (from multiple crystal structures or generated using an MD simulation of at least 10ns) must be used to generate consensus poses. Docked poses must again be confirmed using MD simulations of at least 5-10 ns if there is no experimental validation.
    Homology modeling
*   Homology models are welcome if they are validated by adequate MD simulations.
    Simulation of proteins, DNA, carbohydrates and other biopolymers
*   Manuscripts that provide mechanistic insights or offer novel interpretation of the experimental data are welcome. Molecular-dynamics simulations must be run for at least 20ns and in triplicate (or correspondingly longer single simulations) and sampling convergence demonstrated.
    Modeling biological reaction mechanisms
*   Models of biological reaction mechanisms that treat both the Hamiltonian and the conformational sampling adequately are welcome.
    Combined experimental/computational studies in which calculations play a major role
*   Manuscripts that place the main emphasis on the calculations and use them to provide information not available from experiment are welcome.
Materials Modeling
    Classical or quantum mechanical modeling of materials, their mechanical and physical properties.
*   Studies of proposed new compounds that clearly demonstrate and document that there is a rational basis for investigating them are welcome. Standard applications on hypothetical systems of no practical relevance will not be considered.
    Modeling zeolites, layered minerals etc.
    Modeling catalytic reaction mechanisms and computational catalysis optimization
    3D polymer modeling
    Nanomaterials, fullerenes and nanotubes
*   State of the art work on nanomaterials that goes beyond applications of standard methodology is welcome.
New Methods
    New classical or quantum mechanical techniques and parameter sets, including ab initio DFT and semiempirical MO-methods, basis sets etc.
    New hybrid QM/MM techniques
    New visualization techniques for 3D molecular modeling
    New methods for modeling biopolymers
    New software and new versions of existing software
    New techniques for simulating environments or solvent
Computational Chemistry
    Classical and quantum mechanical modeling of chemical structures and reactions
*   Studies of interest to the modeling community that report significant new results of high chemical interest are welcome. Standard studies that reproduce experimental data will not be considered.
    Molecular recognition and sensors (taking conformational sampling into account)
    Conceptual and Computational Developments on Chemical Structure and Reactions

Please do not hesitate to contact the editorial office if you are in doubt as to whether your work falls within the scope of the Journal.

 

 

The Journal of Molecular Modeling publishes all quality science that passes peer review and falls within the scope of the journal. Because of the number of manuscripts submitted to the journal and the high rejection rate, the following guidelines are provided to help assess your own work:

Life Science Modeling

  • Computer-aided molecular design, rational drug design, de novo ligand design, receptor modeling and docking, QSAR, QSPR and ADME modeling.

o   Manuscripts that report fundamentally new methodology or provide experimental confirmation of the results are welcome, as are those that report new techniques and their validation. Those that use only commercially available techniques are discouraged.

o   For docking studies, at least 3 different conformations of the target (from multiple crystal structures or generated using an MD simulation of at least 10ns) must be used to generate consensus poses. Docked poses must again be confirmed using MD simulations of at least 5-10 ns if there is no experimental validation.

  • Homology modeling

o   Homology models are welcome if they are validated by adequate MD simulations.

  • Simulation of proteins, DNA, carbohydrates and other biopolymers

o   Manuscripts that provide mechanistic insights or offer novel interpretation of the experimental data are welcome. Molecular-dynamics simulations must be run for at least 20ns and in triplicate (or correspondingly longer single simulations) and sampling convergence demonstrated.

  • Modeling biological reaction mechanisms

o   Models of biological reaction mechanisms that treat both the Hamiltonian and the conformational sampling adequately are welcome.

  • Combined experimental/computational studies in which calculations play a major role

o   Manuscripts that place the main emphasis on the calculations and use them to provide information not available from experiment are welcome.

 

Materials Modeling

  • Classical or quantum mechanical modeling of materials, their mechanical and physical properties.

o   Studies of proposed new compounds that clearly demonstrate and document that there is a rational basis for investigating them are welcome. Standard applications on hypothetical systems of no practical relevance will not be considered.

  • Modeling zeolites, layered minerals etc.
  • Modeling catalytic reaction mechanisms and computational catalysis optimization
  • 3D polymer modeling
  • Nanomaterials, fullerenes and nanotubes

o   State of the art work on nanomaterials that goes beyond applications of standard methodology is welcome.

New Methods

  • New classical or quantum mechanical techniques and parameter sets, including ab initio DFT and semiempirical MO-methods, basis sets etc.
  • New hybrid QM/MM techniques
  • New visualization techniques for 3D molecular modeling
  • New methods for modeling biopolymers
  • New software and new versions of existing software
  • New techniques for simulating environments or solvent

Computational Chemistry

  • Classical and quantum mechanical modeling of chemical structures and reactions

o   Studies of interest to the modeling community that report significant new results of high chemical interest are welcome. Standard studies that reproduce experimental data will not be considered.

  • Molecular recognition and sensors (taking conformational sampling into account)
  • Conceptual and Computational Developments on Chemical Structure and Reactions

Please do not hesitate to contact the editorial office if you are in doubt as to whether your work falls within the scope of the Journal.

 

Transporte para o XIX SBQT

Confirmamos que teremos ônibus saindo dos três aeroportos para o Hotel Majestic em Água de Lindoia:
Guarulhos (GRU), Congonhas (CGH), Viracopos (VCP).

Horário de saída dos aeroportos e da USP: 12-13h no dia 12/11/2017 (Domingo)

Horário de saída do Hotel Majestic para os aeroportos e para USP: 9-12h no dia 17/11/2017 (Sexta-feira)

As inscrições para os ônibus serão abertas em meado de Outubro. Aguardem!!!

 

 

Vencedor do Concurso "Novo logotipo do XIX Simpósio Brasileiro de Química Teórica"

Segue abaixo o vencedor do Concurso "Novo logotipo do XIX Simpósio Brasileiro de Química Teórica":

Antonio Gustavo Sampaio de Oliveira Filho
Com sua proposta enviada em 04/02/2017 - 18:31

"As curvas no logo correspondem às densidades de probabilidade radial dos orbitais Hartree-Fock 1s, 2s e 3s do átomo de xenônio (Phys. Rev. A46, 3691-3696 (1992)). As cores foram escolhidas para fazer referência à Bandeira do Brasil, com o orbital 1s, mais interno, em azul, o orbital 2s em amarelo e o orbital 3s em verde."

 

Ao todo foram recebidas 10 propostas. 

A comissão do XIX Simpósio Brasileiro de Química Teórica parabeniza o vencedor e também a todos os participantes que enviaram suas propostas.

Concurso para novo logotipo do XIX Simpósio Brasileiro de Química Teórica

Prezado participante do XIX Simpósio Brasileiro de Química Teórica,

Vimos através desta notícia informar que o Comitê organizador do envento decidiu abrir a oportunidade para que você possa deixar sua marca no nosso evento. Estamos abrindo a partir deste momento uma seleção para a elaboração de um novo logotipo para o nosso XIX Simpósio.

Para enviar sua proposta acesse aqui o link do formulário e envie sua proposta.
As 5 melhores propostas recebidas serão enviadas para a votação final aos membros da Comissão sendo que a vencedora dará o direito ao vencedor a Isenção da taxa de participação no evento.

As propostas poderão ser enviadas até o dia 25/02/2017.

Não perca esta oportunidade! Além de seu logotipo ser utilizado no portal oficial do evento ele será utilizado em diversos outros assets do evento tais como crachás individuais, posteres, banners, certificados e outros materiais de apoio.

Atenciosamente,
Comitê organizador do XIX Simpósio Brasileiro de Química Teórica