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Computational bioinorganic chemistry & high-performance computing

Grant number: 18/08311-9
Support type:Regular Research Grants
Duration: September 01, 2018 - August 31, 2022
Field of knowledge:Biological Sciences - Biophysics - Molecular Biophysics
Cooperation agreement: Tianjin University
Mobility Program: SPRINT - Projetos de pesquisa - Mobilidade
Principal researcher:Guilherme Menegon Arantes
Grantee:Guilherme Menegon Arantes
Principal researcher abroad: Peter Robert Taylor
Institution abroad: Tianjin University (TJU), China
Home Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil
Associated research grant:16/24096-5 - Computer simulation of metalloenzymes and of flexible proteins, AP.R


We seek funds to help propose and establish a long-term collaboration in both computational bioinorganic chemistry and in high-end computing and its applications in computational science. The authors have collaborated in the past on the former topic, including a peer-reviewed publication. The current activities and future plans of the Health Science Platform at Tianjin University and the interest of the Universidade de São Paulo (USP) in expanding its supercomputing resources provide an excellent foundation for collaboration and joint activities in the latter. (AU)

Articles published in Agência FAPESP Newsletter about the research grant:
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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
TEIXEIRA, MURILO H.; CURTOLO, FELIPE; CAMILO, SOFIA R. G.; FIELD, MARTIN J.; ZHENG, PENG; LI, HONGBIN; ARANTES, GUILHERME M.. Modeling the Hydrolysis of Iron-Sulfur Clusters. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 60, n. 2, p. 653-660, . (16/24096-5, 18/08311-9)
REIS, ANDRE A. O.; SAYEGH, RAPHAEL S. R.; MARANA, SANDRO R.; ARANTES, GUILHERME M.. Combining Free Energy Simulations and NMR Chemical-Shift Perturbation To Identify Transient Cation-pi Contacts in Proteins. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 60, n. 2, p. 890-897, . (16/24096-5, 18/08311-9, 16/22365-9, 12/00543-1, 18/25952-8)
YUAN, GUODONG; CURTOLO, FELIPE; DENG, YIBING; WU, TAO; TIAN, FANG; MA, QUN; LIU, YUTONG; ZUO, JINGLIN; ARANTES, GUILHERME MENEGON; ZHENG, PENG. Highly Dynamic Polynuclear Metal Cluster Revealed in a Single Metallothionein Molecule. RESEARCH, v. 2021, . (17/26109-0, 19/21856-7, 18/08311-9)

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