Spectroscopy, spectrometry and computational simulation applied to the study of biomolecules and their interaction with the environment

Macroscopic properties of matter depend on its composition, degree of microscopic organization and the environment in which it is immersed. The study of the structure of matter allows predicting and interpreting the chemical behavior of substances along with the functionality and properties of materials. Specifically, this research project aims to study and describe the structure of biomolecules, such as proteins and biomembranes, as well as their interaction with the surrounding environment (from aqueous solvation media to metallic surfaces) and with other molecules. Electronic and structural properties will be determined through photoelectronic spectroscopy, mass spectrometry and synchrotron irradiation (VUV and X-Ray) experiments, and the acquired experimental results will be confronted with simulated data obtained from ab initio and DFT theoretical methods.
The interaction of biomolecules with the environment and other molecules will be studied using a diverse array of strategies. The behavior of biomembranes in conditions of oxidative stress will be evaluated using computational microscopy. Employing time-resolved fluorescence methods, the influence of specific solvation effects and supramolecular assemblies formation over energy transfer processes will be evaluated, while these will also be assessed using QM/MM simulation methods. Especially, computation simulation methods will be used to describe the properties of metal/water interfaces and the behavior of molecules in such environment. Applying mean field methods to describe such interfaces, large amplitude modes in proteins will be studied, and their relationship with substrate bonding and catalytic power.
Overall, one of the subjects of this proposal is related to machine learning for processes occurring at interfaces and surfaces, aiming the design of chemically relevant properties (e.g., adsorption energies and charge transfer capacities). Molecular dynamics simulation at constant chemical potential will be applied in the description of charge transfer processes concerning molecules adsorbed at metal/water interfaces. The collective use of experimental techniques and simulation methods will promote a better understanding of how biomembranes and proteins tend to interact with their environment and with chemical substances that define/regulate their properties and behavior.

Coordinator: Prof. Dr. Maurício Domingues Coutinho Neto
E-mail: mauricio.neto@ufabc.edu.br

Coordinator’s Curriculum Lattes (research projects, publications and academic info)

Coordinator’s research grants, scholarships and main publications (FAPESP)

Spectroscopy, spectrometry and computational simulation applied to the study of biomolecules and their interaction with the environment

Macroscopic properties of matter depend on its composition, degree of microscopic organization and the environment in which it is immersed. The study of the structure of matter allows predicting and interpreting the chemical behavior of substances along with the functionality and properties of materials. Specifically, this research project aims to study and describe the structure of biomolecules, such as proteins and biomembranes, as well as their interaction with the surrounding environment (from aqueous solvation media to metallic surfaces) and with other molecules. Electronic and structural properties will be determined through photoelectronic spectroscopy, mass spectrometry and synchrotron irradiation (VUV and X-Ray) experiments, and the acquired experimental results will be confronted with simulated data obtained from ab initio and DFT theoretical methods.
The interaction of biomolecules with the environment and other molecules will be studied using a diverse array of strategies. The behavior of biomembranes in conditions of oxidative stress will be evaluated using computational microscopy. Employing time-resolved fluorescence methods, the influence of specific solvation effects and supramolecular assemblies formation over energy transfer processes will be evaluated, while these will also be assessed using QM/MM simulation methods. Especially, computation simulation methods will be used to describe the properties of metal/water interfaces and the behavior of molecules in such environment. Applying mean field methods to describe such interfaces, large amplitude modes in proteins will be studied, and their relationship with substrate bonding and catalytic power.
Overall, one of the subjects of this proposal is related to machine learning for processes occurring at interfaces and surfaces, aiming the design of chemically relevant properties (e.g., adsorption energies and charge transfer capacities). Molecular dynamics simulation at constant chemical potential will be applied in the description of charge transfer processes concerning molecules adsorbed at metal/water interfaces. The collective use of experimental techniques and simulation methods will promote a better understanding of how biomembranes and proteins tend to interact with their environment and with chemical substances that define/regulate their properties and behavior.

Coordinator: Prof. Dr. Maurício Domingues Coutinho Neto
E-mail: mauricio.neto@ufabc.edu.br

Coordinator’s Curriculum Lattes (research projects, publications and academic info)

Coordinator’s research grants, scholarships and main publications (FAPESP)