揭示了非共价相互作用.
Erin R Johnson1, Shahar Keinan, Paula Mori-Sánchez
1Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.
Journal of the American Chemical Society
|April 17, 2010
概括
这项研究引入了一种新的方法,利用电子密度可视化非共价相互作用. 这种方法有助于理解分子行为和设计新材料和药物.
科学领域:
- 化学 化学 化学
- 生物化学 生物化学
- 材料科学 材料科学 材料科学
背景情况:
- 非共价相互作用在化学和生物学中至关重要,但很难仅仅从分子结构来识别.
- 了解这些相互作用是设计新材料和新药的关键.
研究的目的:
- 开发一种用于检测和可视化现实空间中的非共价相互作用的新方法.
- 为了提供各种非对应力的更丰富的表示,补充传统的对应结构分析.
主要方法:
- 该方法利用电子密度及其衍生物来识别非共价相互作用.
- 它只需要原子坐标,使其在计算上高效.
主要成果:
- 该方法成功地可视化了范德瓦尔斯相互作用,键和固体排斥.
- 它提供了连续的非结合相互作用的表面表征,超越了简单的原子对接触.
结论:
- 这种高效的方法适用于各种大小的系统,从小分子到大生物分子,如蛋白质和DNA.
- 获得的见解可以显著推进新型连接体和改进的治疗剂的设计.
相关概念视频
Noncovalent Attractions in Biomolecules
Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
Noncovalent Attractions in Biomolecules
Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
Covalent Bonds
Overview
When two atoms share electrons to complete their valence shells, they create a covalent bond. An atom's electronegativity—the force with which shared electrons are pulled towards an atom—determines how the electrons are shared. Molecules formed with covalent bonds can be either polar or nonpolar. Atoms with similar electronegativities form nonpolar covalent bonds; the electrons are shared equally. Atoms with different electronegativities share electrons unequally, creating polar bonds.
When two atoms share electrons to complete their valence shells, they create a covalent bond. An atom's electronegativity—the force with which shared electrons are pulled towards an atom—determines how the electrons are shared. Molecules formed with covalent bonds can be either polar or nonpolar. Atoms with similar electronegativities form nonpolar covalent bonds; the electrons are shared equally. Atoms with different electronegativities share electrons unequally, creating polar bonds.
Covalent Bonds
When two atoms share electrons to complete their valence shells they create a covalent bond. An atom’s electronegativity—the force with which shared electrons are pulled towards an atom—determines how the electrons are shared. Molecules formed with covalent bonds can be either polar or nonpolar. Atoms with similar electronegativities form nonpolar covalent bonds; the electrons are shared equally. Atoms with different electronegativities share electrons unequally, creating polar bonds.A Covalent...
Drug-Receptor Bonds
Drug-receptor bonds are formed through various chemical forces when drugs interact with target cells. Covalent bonds, strong and irreversible, are exemplified by DNA-alkylating anticancer agents that inhibit cell division. However, such irreversible drug binding lacks selectivity and can modify the DNA of the surrounding healthy cells. Covalent binding often contributes to tissue toxicity, as seen with chloroform and paracetamol metabolites binding to the liver, causing hepatotoxicity.
In...
In...
Van der Waals Interactions
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.Polar molecules have a partial positive charge on one end and a partial negative charge on the other end of the molecule,...


