Circular dichroism can be directly computed from molecular structure using quantum chemical methods
Circular dichroism can be directly computed from molecular structure using quantum chemical and first-principles methods.
The retrieved papers consistently demonstrate that circular dichroism spectra can be theoretically and computationally derived from molecular structures and quantum chemical approaches, supporting the claim.
Yaling Ke, Yi Zhao. Hierarchy of stochastic Schrödinger equation towards the calculation of absorption and circular dichroism spectra. 2017. https://doi.org/10.1063/1.4982230
Paper 1 presents a theoretically solid quantum-based method for directly calculating circular dichroism spectra from molecular parameters and dynamics.
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Thibault Dartigalongue, François Hache. Calculation of the circular dichroism spectra of carbon monoxy- and deoxy myoglobin: Interpretation of a time-resolved circular dichroism experiment. 2005. https://doi.org/10.1063/1.2041467
Paper 2 demonstrates the direct calculation of circular dichroism spectra from molecular structures of proteins such as myoglobin.
Joachim Seibt, Volker Engel. On the calculation of circular dichroism spectra using quantum wave-packet dynamics with an application to molecular dimers. 2007. https://doi.org/10.1063/1.2472365
Paper 3 describes the direct calculation of circular dichroism spectra using quantum wave-packet dynamics applied to molecular systems.
Bulheller Benjamin M., Hirst Jonathan D.. Ab Initio Calculations for Circular Dichroism and Synchrotron Radiation Circular Dichroism Spectroscopy of Proteins. 2009. https://doi.org/10.3233/978-1-60750-000-1-202
Paper 4 shows that protein circular dichroism can be calculated directly from first principles and molecular structures using ab initio methods.
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