Chiang Mai Journal of Science

Print ISSN: 0125-2526 | eISSN : 2465-3845

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A Markov State Model Study of the Water Exchange Reaction Around Mg2+ Ion in an Aqueous Environment

Wasut Pornpatcharapong
* Author for corresponding; e-mail address: wasut.p@cmu.ac.th
Volume: Vol.52 No.4 (July 2025)
Research Article
DOI: https://doi.org/10.12982/CMJS.2025.040
Received: 28 January 2025, Revised: 9 April 2025, Accepted: 8 May 2025, Published: 1 July 2025

Citation: Pornpatcharapong W., A Markov state model study of the water exchange reaction around Mg2+ ion in anaqueous environment. Chiang Mai Journal of Science, 2025; 52(4): e2025040. DOI 10.12982/CMJS.2025.040.

Abstract

     The kinetics of water exchange around Mg²⁺ ions in aqueous solutions is a fundamental process with significant implications in biological and chemical systems. This study employs a combination of molecular dynamics (MD) simulations, time-independent component analysis (tICA), and Markov State Modeling (MSM) to investigate the underlying dynamics and free energy landscape of this rare event. Using manually selected features, including Mg²⁺-oxygen distances and solvation shell coordination numbers, tICA identifies two dominant time-independent components (TICs) governing the slowest motions, with the primary TIC dominated by the Mg²⁺-oxygen distance (dMgO). The free energy landscape reveals distinct basins for a water molecule in the first and second solvation shells, separated by a barrier of at least 27.0 kJ/mol, consistent with experimental and theoretical values. MSM resolves the longest timescales that several orders of magnitude higher than tICA, which is more consistent with the previous results. The Chapman-Kolmogorov (CK) test confirms the Markovianity of the dynamics, validating the MSM approach. This work demonstrates the potential of integrating tICA and MSM to isolate slow dynamical processes and identify key features for free energy simulations, providing a foundation for future studies to elucidate the kinetics of ligand exchange reactions and other rare events in aqueous systems.

Keywords: magnesium, MSM, tICA

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Research Article View: 1,048 Download: 292
High Performance Liquid Chromatographic Analysis of Asiaticoside in Centella asiatica (L.) Urban
page: 521 - 525

Prateek K. Jain and Ram K. Agrawal

Vol.35 No.3 (SEPTEMBER 2008)
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Novel Elastic Nanovesicles for Cosmeceutical and Pharmaceutical Applications
page: 168 - 178

Aranya Manosroi, Pensak Jantrawut, Narinthorn Khositsuntiwong, Worapaka Manosroi, and Jiradej Manosr

Vol.36 No.2 (MAY 2009)
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What Analytical Chemists Do : A Personal Perspective
page: 81 - 92

Gary D. Christian

Vol.32 No.2 (MAY 2005)
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Spatial Solitons and the Coupling Effect in the Nonlinear Planar Waveguide
page: 155 - 160

Harso Harsoyono

Vol.29 No.3 (DECEMBER 2002)
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Analysis of Coherent Coupler in Nonlinear Planar Waveguide System
page: 95 - 102

Harso Harsoyono

Vol.29 No.2 (AUGUST 2002)
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Sintering Behaviour of Lanthanum Magnesium Niobate Ceramics
page: 125 - 130

Supon Ananta

Vol.28 No.2 (DECEMBER 2001)
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A Study of Plastic Fiber Coupler Characteristics for Near Infrared Use
page: 33 - 38

Arnuphap Khunakornbodin and Preecha Yupapin

Vol.27 No.1 (JUNE 2000)
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Nonlinear TE Wave in Multilayer Planar Waveguide with Optically Nonlinear Medium
page: 24 - 32

Harsoyono

Vol.27 No.1 (JUNE 2000)
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Antioxidant and Anti-inflammatory Activities of Brown Marine Alga, Padina minor Yamada
page: 507 - 516

Yuwadee Peerapornpisal, Doungporn Amornlerdpison, Utan Jamjai, Tawat Taesotikul, Yanee Pongpaibul,

Vol.37 No.3 (SEPTEMBER 2010)
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