Cited by 446Advanced Chemical Physics StudiesCrystallography and molecular interactionsAdvanced Physical and Chemical Molecular Interactions

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Semiempirical quantum mechanical methods for noncovalent interactions for chemical and biochemical applications.

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Christensen, Anders S., Kubař, Tomáš, Cui, Qiang, Elstner, Marcus·2016·Chemical Reviews

DOI 10.1021/acs.chemrev.5b00584PMC PMC4867870

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Abstract

Semiempirical (SE) methods can be derived from either Hartree-Fock or density functional theory by applying systematic approximations, leading to efficient computational schemes that are several orders of magnitude faster than ab initio calculations. Such numerical efficiency, in combination with modern computational facilities and linear scaling algorithms, allows application of SE methods to very large molecular systems with extensive conformational sampling. To reliably model the structure, dynamics, and reactivity of biological and other soft matter systems, however, good accuracy for the description of noncovalent interactions is required. In this review, we analyze popular SE approaches in terms of their ability to model noncovalent interactions, especially in the context of describing biomolecules, water solution, and organic materials. We discuss the most significant errors and proposed correction schemes, and we review their performance using standard test sets of molecular systems for quantum chemical methods and several recent applications. The general goal is to highlight both the value and limitations of SE methods and stimulate further developments that allow them to effectively complement ab initio methods in the analysis of complex molecular systems.

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Authors: Christensen, A. S., Kubař, T., Cui, Q., & Elstner, M.
Affiliations: University of Wisconsin–Madison (US)
Karlsruhe Institute of Technology , , Kaiserstrasse 12 , ,
Karlsruhe Institute of Technology (DE)
Corresponding author: Cui, Qiang
Elstner, Marcus
ORCID: Christensen, Anders S.
Cui, Qiang
Elstner, Marcus
Venue: Chemical Reviews
Publisher: American Chemical Society (ACS)
Published: 2016-04-13
Volume: 116
Issue: 9
Pages: 5301-5337
ISSN: 0009-2665 (ISSN-L)
1520-6890
DOI: 10.1021/acs.chemrev.5b00584
PMC: PMC4867870
OpenAlex: W2337403656
Cited by: 446
References: 336
Citations by year: 2026: 25 · 2025: 54 · 2024: 51 · 2023: 48 · 2022: 59 · 2021: 52 · 2020: 46 · 2019: 35 · 2018: 36 · 2017: 25 · 2016: 13
FWCI: 1.85
Type: journal article
Language: en
Open access: hybrid
doi.org
Licence: other-oa
pubs.acs.org/page/policy/authorchoice_termsofuse.html (vor, 365 d)
Locations: Chemical Reviews (publishedVersion, other-oa)
PubMed Central (publishedVersion)
PubMed (publishedVersion)
Funders: National Institute of General Medical Sciences (R01-GM106443)
Division of Chemistry (CHE-1300209)
Topics: Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Crystallography and molecular interactions
Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
Keywords: non-covalent interactions, biomolecules, aqueous solutions, organic materials, soft matter, conformational sampling, linear-scaling methods, large molecular systems
MeSH terms: Algorithms, Ligands, Metals, Peptides, Proteins, Quantum Theory, Water

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Semiempirical quantum mechanical methods for noncovalent interactions for chemical and biochemical applications.

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