Bojarowski Sławomir A, Kumar Prashant, Wandtke Claudia M, Dittrich Birger, Dominiak Paulina M
Biological and Chemical Research Centre, Department of Chemistry , University of Warsaw , ul. Żwirki i Wigury 101 , 02-089 Warszawa , Poland.
Institut fur Anorganische Chemie , Georg-August-Universitat , Tammannstrasse 4 , 37077 Göttingen , Germany.
J Chem Theory Comput. 2018 Dec 11;14(12):6336-6345. doi: 10.1021/acs.jctc.8b00781. Epub 2018 Nov 7.
Our new model of electron density augmented by point charges (aug-PROmol) provides an estimation of electrostatic interaction energies including penetration effects ( ChemPhysChem 2016, 17, 2455-2460). In this paper we prove that it can be applied using sources of point charges other than those from direct restrained fitting to electrostatic potential (RESP). We used a newly established databank of tabulated invariom point charges and a widely known semiempirical method. Both sources perform equivalently to the basic aug-PROmol method as well as to reference energies at the DFT-SAPT/aug-cc-pVTZ level of theory. This is possible due to the universal character of the penetration model included in the aug-PROmol. Aug-PROmol may become a basis for development of new nonbonded terms in force fields or a high success rate scoring function.
我们新的由点电荷增强的电子密度模型（aug-PROmol）提供了包括穿透效应在内的静电相互作用能的估计（《化学物理化学》2016年，第17卷，2455 - 2460页）。在本文中，我们证明它可以使用除直接约束拟合静电势（RESP）之外的点电荷源来应用。我们使用了一个新建立的表格化不变点电荷数据库和一种广为人知的半经验方法。这两种来源与基本的aug-PROmol方法以及在DFT-SAPT/aug-cc-pVTZ理论水平下的参考能量表现相当。这是由于aug-PROmol中包含的穿透模型具有通用性。Aug-PROmol可能成为力场中新非键项发展的基础或一种高成功率的评分函数。
