| Grant number: | 14/21241-9 |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| Start date: | July 01, 2015 |
| End date: | April 30, 2018 |
| Field of knowledge: | Physical Sciences and Mathematics - Chemistry - Physical-Chemistry |
| Agreement: | Coordination of Improvement of Higher Education Personnel (CAPES) |
| Principal Investigator: | Roy Edward Bruns |
| Grantee: | Arnaldo Fernandes da Silva Filho |
| Host Institution: | Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil |
| Associated scholarship(s): | 15/22247-3 - Using the Quantum Chemical Topology theory for modeling force fields for peptides using electron densities, BE.EP.PD |
Abstract The state in which one finds the force fields used in molecular dynamics has changed very little over the past 30 years. Trivial force fields such as CHARMM and AMBER are highly parameterized and show problems to describe even the behavior of simple peptides in solvation. The use of QTAIM parameters for the description of molecular systems has grown in recent years. The theory uses clear criteria to define topological atoms within molecules, and is highly connected with molecular physical-chemical description. Inspired by QTAIM the CCFDF theory emerged and proved to be able to provide information regarding various natural phenomena, resulting in the QTAIM/CCFDF model. Based on the QTAIM theory, QCT also emerged as an alternative to a consistent molecular dynamics analysis. The QCT theory is based on four pillars to solve some usual problems of old force fields. The pillars are: transferability, the QTAIM theory, use of the atomic multipole expansion and inclusion of polarizability. Therefore, based on both QTAIM/CCFDF and QCT theories, we aim to improve the state-of-art of force fields to describe interactions of peptides under solvation. We should test the transferability and importance of polarizability and charge transfer in amino acids, through the QTAIM/CCFDF theory. Then, we should use QCT to study amino acids in the presence of water and ions, and test the importance of polarization effects in aromatic amino acids. (AU) | |
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