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SUMMARY:Atomic charges for reproducing the dependence of molecular dipole 
 moment on conformation
DTSTART;VALUE=DATE-TIME:20181204T110500Z
DTEND;VALUE=DATE-TIME:20181204T112500Z
DTSTAMP;VALUE=DATE-TIME:20260606T005357Z
UID:indico-contribution-24@indico.bitp.kiev.ua
DESCRIPTION:Speakers: Tymofii Nikolaienko (Taras Shevchenko National Unive
 rsity of Kyiv)\nA modification of the principal component regression model
  is proposed for obtaining a fixed set of atomic charges (referred to as d
 ipole-derived charges) optimized for reproducing the dipole moment of a co
 nformationally rich $\\\\$ molecule\, i.e.\, a molecule with multiple loca
 l minima on the potential energy surface. The method requires geometry of 
 the conformers\, their dipole moments and APT charges (which only depend o
 n the derivatives of the dipole moments with respect to the atomic coordin
 ates) in each of the conformers as input data\, and produces a single set 
 of fixed charges suitable for accurate representation of both the dipole m
 oment vector of all conformers and its variations resulting from small cha
 nges in molecular geometry (e.g.\, caused by vibrations) [1]. The peculiar
  feature of the method is that it requires neither adjustable empirical pa
 rameters\, nor averaging over conformers or any other post-processing of t
 he obtained charges. The input data used in the proposed method are obtain
 ed from ab initio calculations which also do not require empirical paramet
 ers.\nThe proposed method has been applied to canonical 2'-deoxyribonucleo
 tides\, the model DNA monomers\, and the dipole-derived charges have been 
 shown to outperform both the averaged APT and RESP charges in reproducing 
 the dipole moments of large sets of conformers\, thus demonstrating a pote
 ntial usefulness of the dipole-derived charges as a 'reference point' for 
 modeling polarization effects in conformationally rich molecules\, paramet
 erizing non-polarizable force fields and for developing novel polarizable 
 force fields for classical MD simulations.\n\n[1] T.Yu.Nikolaienko and L.A
 .Bulavin\, Phys. Chem. Chem. Phys\, 20\, 2890-2903 (2018).\n\nhttps://indi
 co.bitp.kiev.ua/event/2/contributions/24/
LOCATION:
URL:https://indico.bitp.kiev.ua/event/2/contributions/24/
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