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首页> 外文期刊>Structure >Reintroducing Electrostatics into Macromolecular Crystallographic Refinement: Application to Neutron Crystallography and DNA Hydration
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Reintroducing Electrostatics into Macromolecular Crystallographic Refinement: Application to Neutron Crystallography and DNA Hydration

机译：在大分子晶体学细化中重新引入静电：在中子晶体学和DNA水化中的应用

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Most current crystallographic structure refinements augment the diffraction data with a priori information consisting of bond, angle, dihedral, planarity restraints, and atomic repulsion based on the Pauli exclusion principle. Yet, electrostatics and van der Waals attraction are physical forces that provide additional a priori information. Here, we assess the inclusion of electrostatics for the force field used for all-atom (including hydrogen) joint neutron/X-ray refinement. Two DNA and a protein crystal structure were refined against joint neutron/X-ray diffraction data sets using force fields without electrostatics or with electrostatics. Hydrogen-bond orientation/geometry favors the inclusion of electrostatics. Refinement of Z-DNA with electrostatics leads to a hypothesis for the entropic stabilization of Z-DNA that may partly explain the thermodynamics of converting the B form of DNA to its Z form. Thus, inclusion of electrostatics assists joint neutron/X-ray refinements, especially for placing and orienting hydrogen atoms.
机译：大多数当前的晶体学结构改进都基于Pauli排除原理，利用包括键，角度，二面体，平面度约束和原子排斥的先验信息来增强衍射数据。然而，静电和范德华力是提供额外先验信息的物理力。在这里，我们评估了用于全原子（包括氢）联合中子/ X射线精炼所用力场的静电。使用没有静电或带有静电的力场，针对联合中子/ X射线衍射数据集精炼了两个DNA和一个蛋白质晶体结构。氢键取向/几何形状有利于包含静电。用静电精制Z-DNA导致Z-DNA熵稳定的假说，这可能部分解释了将B形式的DNA转变为Z形式的热力学。因此，包括静电有助于中子/ X射线联合细化，特别是用于放置和定向氢原子。

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