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Formal Charges02:42

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In some cases, there are seemingly more than one valid Lewis structures for molecules and polyatomic ions. The concept of formal charges can be used to help predict the most appropriate Lewis structure when more than one reasonable structure exists.
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Lewis symbols can be used to indicate the formation of covalent bonds, which are shown in Lewis structures—drawings that describe the bonding in molecules and polyatomic ions. The periodic table can be used to predict the number of valence electrons in an atom and the number of bonds that will be formed to reach an octet. Group 18 elements, such as argon and helium, have filled electron configurations and thus rarely participate in chemical bonding. However, atoms from group 17, such as...
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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
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The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
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Sample Preparation using a Lipid Monolayer Method for Electron Crystallographic Studies
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Charge-patching method for the calculation of electronic structure of polypeptides.

Chang-Liang Sun1, Li-Ping Liu, Fubo Tian

  • 1Center of Physical Chemistry Test, Shenyang University of Chemical Technology, Shenyang 110142, People's Republic of China. chemscl@126.com.

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The charge-patching method efficiently calculates protein electronic structures by combining smaller charge densities. This computational biochemistry approach accurately predicts molecular orbitals for polypeptides, matching traditional methods.

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Area of Science:

  • Computational Biochemistry
  • Quantum Chemistry
  • Protein Structure Analysis

Background:

  • Calculating protein electronic structures is computationally demanding due to system size.
  • Protein electronic structure is crucial for understanding protein functions like photosynthesis.
  • Accurate electronic structure calculations are vital for molecular modeling and drug design.

Purpose of the Study:

  • To explore the charge-patching method for calculating polypeptide electronic structures.
  • To assess the accuracy and efficiency of the charge-patching method compared to traditional approaches.
  • To analyze the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of glycine polypeptides.

Main Methods:

  • Developed and applied the charge-patching method, synthesizing charge densities from small systems.
  • Tested the method on glycine polypeptides in various secondary structures (27-ribbon, α-helix, 310-helix, β-strand).
  • Performed electronic structure calculations using density functional theory (DFT) with a folded-spectrum method.

Main Results:

  • Obtained charge density profiles for tested glycine polypeptide structures.
  • Calculated electronic structures, including HOMO and LUMO, using the charge-patching method.
  • Demonstrated good agreement between charge-patching results and conventional direct DFT calculations.

Conclusions:

  • The charge-patching method provides an accurate and efficient approach for determining protein electronic structures.
  • This method offers a viable alternative for large biomolecular systems where direct DFT is prohibitive.
  • The findings support the use of charge-patching for studying protein functionalities and electronic properties.