Reference : Hard numbers for large molecules: Toward exact energetics for supramolecular systems
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Hard numbers for large molecules: Toward exact energetics for supramolecular systems
Ambrosetti, A. [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany]
Alfè, D. [Department of Earth Sciences, London Centre for Nanotechnology, University College, London WC1E6BT, United Kingdom]
Distasio, R. A. [Department of Chemistry, Princeton University, Princeton, NJ 08544, United States]
Tkatchenko, Alexandre mailto [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany]
Journal of Physical Chemistry Letters
Yes (verified by ORBilu)
[en] Monte Carlo ; Schrödinger equation ; Dinger equation ; Electrostatic attractions ; Hydrophobic interactions ; Non-covalent ; Van der waals ; Binding energy ; Cationic surfactants ; Dispersions ; Hydrogen bonds ; Hydrophobic chromatography ; Hydrophobicity ; Ions ; Monte Carlo methods ; Van der Waals forces ; Supramolecular chemistry
[en] Noncovalent interactions are ubiquitous in molecular and condensed-phase environments, and hence a reliable theoretical description of these fundamental interactions could pave the way toward a more complete understanding of the microscopic underpinnings for a diverse set of systems in chemistry and biology. In this work, we demonstrate that recent algorithmic advances coupled to the availability of large-scale computational resources make the stochastic quantum Monte Carlo approach to solving the Schrödinger equation an optimal contender for attaining "chemical accuracy" (1 kcal/mol) in the binding energies of supramolecular complexes of chemical relevance. To illustrate this point, we considered a select set of seven host-guest complexes, representing the spectrum of noncovalent interactions, including dispersion or van der Waals forces, π-π stacking, hydrogen bonding, hydrophobic interactions, and electrostatic (ion-dipole) attraction. A detailed analysis of the interaction energies reveals that a complete theoretical description necessitates treatment of terms well beyond the standard London and Axilrod-Teller contributions to the van der Waals dispersion energy. © 2014 American Chemical Society.
European Research Council

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