Reactive molecular dynamics simulations of atenolol first steps degradation by 9CL6 ammonia monooxygenase
Abstract
The persistence of beta-blockers like atenolol in aquatic environments necessitates efficient remediation strategies, such as enzymatic biodegradation. This study employs reactive molecular dynamics (rMD) simulations to investigate the initial degradation steps of atenolol by the oxidoreductase 9CL6 ammonia monooxygenase. Using the ReaxFF reactive forcefield within a simulated aqueous environment, the degradation processes were modeled at 300 K and 350 K over 6.5 nanoseconds. Results indicate initial degradation rates of 24% at 300 K and 18% at 350 K, with each enzyme molecule degrading approximately 20 atenolol molecules before reaching a saturation point. Mass spectrum analysis reveals the primary formation of C8 and C6 fragments at both temperatures. However, at 300 K, additional intermediate fragments (C1, C3, C11, C13) are observed, which are completely bypassed at the higher temperature of 350 K. Furthermore, increasing the temperature to 350 K accelerates the initial degradation phase from 2 ns to 0.5 ns, despite yielding a slightly lower overall degradation rate. Ultimately, these atomistic insights provide a foundational computational methodology for predicting biodegradation rates and pathways of pharmaceutical contaminants at the molecular scale.
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BibTeX
@misc{brault2026reactive,
title = {{Reactive molecular dynamics simulations of atenolol first steps degradation by 9CL6 ammonia monooxygenase}},
author = {Pascal Brault and Matthieu Wolf and Yana Gouzi and Claire Albasi and Jeanne Trognon},
howpublished = {HAL},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.25076},
eprint = {2609.25076},
archivePrefix = {arXiv},
url = {https://hal.science/hal-05753780v1},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Reactive molecular dynamics simulations of atenolol first steps degradation by 9CL6 ammonia monooxygenase
AU - Pascal Brault
AU - Matthieu Wolf
AU - Yana Gouzi
AU - Claire Albasi
AU - Jeanne Trognon
PY - 2026
DA - 2026/09/17
PB - HAL
DO - 10.48550/arxiv.2609.25076
UR - https://hal.science/hal-05753780v1
AB - The persistence of beta-blockers like atenolol in aquatic environments necessitates efficient remediation strategies, such as enzymatic biodegradation. This study employs reactive molecular dynamics (rMD) simulations to investigate the initial degradation steps of atenolol by the oxidoreductase 9CL6 ammonia monooxygenase. Using the ReaxFF reactive forcefield within a simulated aqueous environment, the degradation processes were modeled at 300 K and 350 K over 6.5 nanoseconds. Results indicate initial degradation rates of 24% at 300 K and 18% at 350 K, with each enzyme molecule degrading approximately 20 atenolol molecules before reaching a saturation point. Mass spectrum analysis reveals the primary formation of C8 and C6 fragments at both temperatures. However, at 300 K, additional intermediate fragments (C1, C3, C11, C13) are observed, which are completely bypassed at the higher temperature of 350 K. Furthermore, increasing the temperature to 350 K accelerates the initial degradation phase from 2 ns to 0.5 ns, despite yielding a slightly lower overall degradation rate. Ultimately, these atomistic insights provide a foundational computational methodology for predicting biodegradation rates and pathways of pharmaceutical contaminants at the molecular scale.
ER -