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Parameterization to NDDO-based polarizable force field
Journal of Cheminformaticsvolume 6, Article number: P53 (2014)
In Computer-Aided-Drug-Design (CADD), the electrostatic interactions contribute strongly to the interaction between the drug-molecule and the target. Further, the Coulomb term is crucial for calculating the electrostatic contribution to the solvation energy. In spite of this, conventional Force Fields use the obsolete physical concept of point-monopoles (net atomic charges) and thus, are not able to represent the molecular electrostatic potential (MEP) accurately or are even wrong for atoms that have positively and negatively charged areas on their surface . A far better way to describe the MEP is the is multipole-based semiempirical MO-theory [2, 3]. For the parameterization of the polarizable hpCADD Force Field, the two methods are combined in order to obtain both the MEP and structures and energies. Additionally, the differentiation of atom-types leads to more detailed information about the MEP.
Politzer P, Murray JS: σ-Hole bonding between like; a fallacy of atomic charges. J Mol Model. 2008, 14: 659-665. 10.1007/s00894-008-0280-5.
Devereux M, Plattner N, Meuwly M: Application for multipolar charge models and molecular-dynamic simulations to study Stark shifts in inhomogeneous electric fields. J Phys Chem A. 2009, 113: 13199-13209. 10.1021/jp903954t.
Dewar MJS, Thiel W: Ground states of molecules. 38. The MNDO method. Approximations and parameters. J Am Chem Soc. 1977, 99: 4899-4907. 10.1021/ja00457a004.