João Lucas Rangel Silva | Universidade do Vale do Paraíba (original) (raw)
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Papers by João Lucas Rangel Silva
In this work, we present the state of the art in the use of theory (first principles, molecular d... more In this work, we present the state of the art in the use of theory (first principles, molecular dynamics, and statistical methods) for interpreting and understanding the infrared (vibrational) absorption and Raman scattering spectra. It is discussed how they can be used in combination with purely experimental studies to generate infrared and Raman images of biomolecules in biologically relevant solutions, including fluids, cells, and both healthy and diseased tissue. The species and conformers of the individual biomolecules are in many cases not stable structures, species, or conformers in the isolated state or in non-polar non-strongly interacting solvents. Hence, it is better to think of the collective behavior of the system. The collective interaction is not the simple sum of the individual parts.
In this work, we present the state of the art in the use of theory (first principles, molecular d... more In this work, we present the state of the art in the use of theory (first principles, molecular dynamics, and statistical methods) for interpreting and understanding the infrared (vibrational) absorption and Raman scattering spectra. It is discussed how they can be used in combination with purely experimental studies to generate infrared and Raman images of biomolecules in biologically relevant solutions, including fluids, cells, and both healthy and diseased tissue. The species and conformers of the individual biomolecules are in many cases not stable structures, species, or conformers in the isolated state or in non-polar non-strongly interacting solvents. Hence, it is better to think of the collective behavior of the system. The collective interaction is not the simple sum of the individual parts.