The importance of multipole moments when describing water and hydrated amino acid cluster geometry

Abstract

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A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field

“…[25] Multipolar force fields are therefore starting to find wider application in molecular mechanics studies and in molecular dynamics simulations. Multipole moments give a greater degree of anisotropy than can be achieved using atom-centered point charges alone.…”

In Silico Techniques for the Identification of Bioisosteric Replacements for Drug Design

“…As is the case for geometric descriptors, electrostatic descriptors range from convenient and readily evaluated point charges to more accurate and detailed ab initio computations. While point charges can be generated 'on the fly' and for very large numbers of compounds with minimal computational effort, the information contained in such a reduced representation is necessarily less detailed [57][58][59]. Full ab initio computations can be used for a more reliable description of electrostatic distribution that can also be transferable in different molecular environments [27], although such calculations require substantially more computational effort to initially generate and store data for each fragment.…”

Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine

“…In previous studies, we have shown that L = 5 is necessary to reproduce both the broad structural features of a liquid-like system (i.e. water [48]) and the structural details of hydrated biomolecules [27]. Computing the complete L = 5, energy would require the building of 25 models, one for each multipole moment of each atom.…”

“…The fitting of parameters to bulk properties can cause the lack of a correct description at the more detailed level of clusters. The FF geometries of small molecular clusters may be in strong disagreement with their ab initio counterparts [27]. Such methods suffer from poor transferability, and methods that predict correct macroscopic behaviour from correct microscopic behaviour should be less affected by this issue.…”