Quantum Mechanics in Biomolecular Simulations: Benefits and Cost-Reduction Strategies for Integrated QM/MM Approaches
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F25%3A50023138" target="_blank" >RIV/62690094:18470/25:50023138 - isvavai.cz</a>
Result on the web
<a href="https://rvq.sbq.org.br/pdf/CMQ2025-5043" target="_blank" >https://rvq.sbq.org.br/pdf/CMQ2025-5043</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.21577/1984-6835.20250079" target="_blank" >10.21577/1984-6835.20250079</a>
Alternative languages
Result language
angličtina
Original language name
Quantum Mechanics in Biomolecular Simulations: Benefits and Cost-Reduction Strategies for Integrated QM/MM Approaches
Original language description
Quantum calculations play a fundamental role in understanding biological systems at the atomic level, as they allow detailed investigation of electronic interactions, enzymatic mechanisms, and molecular recognition processes. However, the direct application of these methods to large biomolecules is limited by the high computational cost involved. An efficient alternative consists of combining classical Molecular Mechanics (MM) simulations, such as molecular dynamics, with quantum mechanical (QM) methods, enabling a more comprehensive multiscale description. This hybrid approach, however, introduces another challenge: classical simulations generate a very large number of conformations, which makes it impractical to perform quantum calculations on every frame. Therefore, the efficiency of this strategy depends on selecting a reduced and representative set of structures to be analyzed in subsequent quantum stages. In this mini-review, we present three complementary methods to achieve this selection: (1) Clustering, (2) Statistical Inefficiency (SI), and (3) Optimal Wavelet Signal Compression Analysis (OWSCA). This filtering step makes it possible to explore quantum effects with high accuracy without compromising conformational representativeness, drastically reducing the computational cost and expanding the applicability of a sequential workflow of hybrid QM/ MM methodologies to the study of complex biological systems. © 2025 Sociedade Brasileira de Química.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10406 - Analytical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Revista Virtual de Química
ISSN
1984-6835
e-ISSN
1984-6835
Volume of the periodical
17
Issue of the periodical within the volume
6
Country of publishing house
BR - BRAZIL
Number of pages
6
Pages from-to
846-851
UT code for WoS article
001668935500012
EID of the result in the Scopus database
2-s2.0-105027665175