Multipole moments for embedding potentials: Exploring different atomic allocation algorithms

Morten Steen Nørby*, Jógvan Magnus Haugaard Olsen, Jacob Kongsted, Hans Jørgen Aagaard Jensen

*Kontaktforfatter for dette arbejde

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

Polarizable quantum mechanical (QM)/molecular mechanics (MM)-embedding methods are currently among the most promising methods for computationally feasible, yet reliable, production calculations of localized excitations and molecular response properties of large molecular complexes, such as proteins and RNA/DNA, and of molecules in solution. Our aim is to develop a computational methodology for distributed multipole moments and their associated multipole polarizabilities which is accurate, computationally efficient, and with smooth convergence with respect to multipole order. As the first step toward this goal, we herein investigate different ways of obtaining distributed atom-centered multipole moments that are used in the construction of the electrostatic part of the embedding potential. Our objective is methods that not only are accurate and computationally efficient, but which can be consistently extended with site polarizabilities including internal charge transfer terms. We present a new way of dealing with well-known problems in relation to the use of basis sets with diffuse functions in conventional atomic allocation algorithms, avoiding numerical integration schemes. Using this approach, we show that the classical embedding potential can be systematically improved, also when using basis sets with diffuse functions, and that very accurate embedding potentials suitable for QM/MM embedding calculations can be acquired.

OriginalsprogEngelsk
TidsskriftJournal of Computational Chemistry
Vol/bind37
Udgave nummer20
Sider (fra-til)1887-1896
ISSN0192-8651
DOI
StatusUdgivet - 30. jul. 2016

Fingeraftryk

Molecular mechanics
Molecular Mechanics
Moment
RNA
Charge transfer
Electrostatics
DNA
Charge Transfer
Proteins
Atoms
Numerical integration
Molecules
Excitation
Protein
Internal
Methodology
Term

Citer dette

@article{6644dcaab26a455e84573ae5a1766ea6,
title = "Multipole moments for embedding potentials: Exploring different atomic allocation algorithms",
abstract = "Polarizable quantum mechanical (QM)/molecular mechanics (MM)-embedding methods are currently among the most promising methods for computationally feasible, yet reliable, production calculations of localized excitations and molecular response properties of large molecular complexes, such as proteins and RNA/DNA, and of molecules in solution. Our aim is to develop a computational methodology for distributed multipole moments and their associated multipole polarizabilities which is accurate, computationally efficient, and with smooth convergence with respect to multipole order. As the first step toward this goal, we herein investigate different ways of obtaining distributed atom-centered multipole moments that are used in the construction of the electrostatic part of the embedding potential. Our objective is methods that not only are accurate and computationally efficient, but which can be consistently extended with site polarizabilities including internal charge transfer terms. We present a new way of dealing with well-known problems in relation to the use of basis sets with diffuse functions in conventional atomic allocation algorithms, avoiding numerical integration schemes. Using this approach, we show that the classical embedding potential can be systematically improved, also when using basis sets with diffuse functions, and that very accurate embedding potentials suitable for QM/MM embedding calculations can be acquired.",
keywords = "distributed multipole moments, electrostatic potential, QM/MM embedding",
author = "N{\o}rby, {Morten Steen} and Olsen, {J{\'o}gvan Magnus Haugaard} and Jacob Kongsted and Jensen, {Hans J{\o}rgen Aagaard}",
year = "2016",
month = "7",
day = "30",
doi = "10.1002/jcc.24403",
language = "English",
volume = "37",
pages = "1887--1896",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "JohnWiley & Sons, Inc.",
number = "20",

}

Multipole moments for embedding potentials : Exploring different atomic allocation algorithms. / Nørby, Morten Steen; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob; Jensen, Hans Jørgen Aagaard.

I: Journal of Computational Chemistry, Bind 37, Nr. 20, 30.07.2016, s. 1887-1896.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Multipole moments for embedding potentials

T2 - Exploring different atomic allocation algorithms

AU - Nørby, Morten Steen

AU - Olsen, Jógvan Magnus Haugaard

AU - Kongsted, Jacob

AU - Jensen, Hans Jørgen Aagaard

PY - 2016/7/30

Y1 - 2016/7/30

N2 - Polarizable quantum mechanical (QM)/molecular mechanics (MM)-embedding methods are currently among the most promising methods for computationally feasible, yet reliable, production calculations of localized excitations and molecular response properties of large molecular complexes, such as proteins and RNA/DNA, and of molecules in solution. Our aim is to develop a computational methodology for distributed multipole moments and their associated multipole polarizabilities which is accurate, computationally efficient, and with smooth convergence with respect to multipole order. As the first step toward this goal, we herein investigate different ways of obtaining distributed atom-centered multipole moments that are used in the construction of the electrostatic part of the embedding potential. Our objective is methods that not only are accurate and computationally efficient, but which can be consistently extended with site polarizabilities including internal charge transfer terms. We present a new way of dealing with well-known problems in relation to the use of basis sets with diffuse functions in conventional atomic allocation algorithms, avoiding numerical integration schemes. Using this approach, we show that the classical embedding potential can be systematically improved, also when using basis sets with diffuse functions, and that very accurate embedding potentials suitable for QM/MM embedding calculations can be acquired.

AB - Polarizable quantum mechanical (QM)/molecular mechanics (MM)-embedding methods are currently among the most promising methods for computationally feasible, yet reliable, production calculations of localized excitations and molecular response properties of large molecular complexes, such as proteins and RNA/DNA, and of molecules in solution. Our aim is to develop a computational methodology for distributed multipole moments and their associated multipole polarizabilities which is accurate, computationally efficient, and with smooth convergence with respect to multipole order. As the first step toward this goal, we herein investigate different ways of obtaining distributed atom-centered multipole moments that are used in the construction of the electrostatic part of the embedding potential. Our objective is methods that not only are accurate and computationally efficient, but which can be consistently extended with site polarizabilities including internal charge transfer terms. We present a new way of dealing with well-known problems in relation to the use of basis sets with diffuse functions in conventional atomic allocation algorithms, avoiding numerical integration schemes. Using this approach, we show that the classical embedding potential can be systematically improved, also when using basis sets with diffuse functions, and that very accurate embedding potentials suitable for QM/MM embedding calculations can be acquired.

KW - distributed multipole moments

KW - electrostatic potential

KW - QM/MM embedding

U2 - 10.1002/jcc.24403

DO - 10.1002/jcc.24403

M3 - Journal article

C2 - 27187063

AN - SCOPUS:84976524176

VL - 37

SP - 1887

EP - 1896

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 20

ER -