How Accurate Can a Force Field Become? A Polarizable Multipole Model Combined with Fragment-wise Quantum-Mechanical Calculations

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

Abstract

A new method to accurately estimate the interaction energy between a large molecule and a smaller ligand
is presented. The method approximates the electrostatic and induction contributions classically by multipole
and polarizability expansions, but uses explicit quantum-mechanical fragment calculations for the remaining
(nonclassical) contributions, mainly dispersion and exchange repulsion. Thus, it represents a limit of how
accurate a force field can ever become for interaction energies if pairwise additivity of the nonclassical term
is assumed (e.g., all general-purpose force fields). The accuracy is tested by considering protein-ligand model
systems for which the true MP2/6-31G* interaction energies can be computed. The method is shown to be
more accurate than related fragmentation approaches. The remaining error (2-5 and ∼10 kJ/mol for neutral and charged ligands, respectively) can be decreased by including the polarizing effect from surrounding fragments in the quantum-mechanical calculations.

Detaljer

Författare
Enheter & grupper
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Teoretisk kemi
Originalspråkengelska
Sidor (från-till)617-627
TidskriftJournal of physical chemistry. A
Volym113
Utgåva nummer3
StatusPublished - 2009
PublikationskategoriForskning
Peer review utfördJa

Relaterad forskningsoutput

Pär Söderhjelm, 2009, Department of Theoretical Chemistry, Lund University. 172 s.

Forskningsoutput: AvhandlingDoktorsavhandling (sammanläggning)

Visa alla (1)