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Publication Metadata only Structures and dynamics of CO2 molecules in zeolitic imidazolate frameworks-8: Molecular dynamics simulations using ab initio fitted interactions and generic force fields(2013-01-01) P. Puphasuk; T. Remsungnen; Mahidol University; Khon Kaen Universityinteractions between CO 2 and framework are done for comparison. The self diffusion coefficient of CO2 molecules obtained from SIM III simulation is found less but more close to the experimental values than that obtained from SIM II simulation. The hydrogen...Structures and dynamical properties of carbon dioxide (CO2) molecules in the zeolitic imidazolate frameworks-8 (ZIF-8) had been investigated by molecular dynamics (MD) simulations. The flexible ZIF-8 framework is modeled by generic AMBER force fieldPublication Metadata only First principles and MD simulation study of the interaction of functionalized carbon nanotubes with water molecules(2007-12-01) Chatchawal Wongchoosuk; Sriprajak Krongsuk; Teerakiat Kerdcharoen; Mahidol University; Khon Kaen UniversityThe interactions between various single-walled carbon nanotubes (SWNTs) and water molecules have been studied using first principles calculations and molecular dynamics (MD) simulations. The SWNTs were modeled by varying the diameter ranging from... molecule into the tipmodified tubes is easier than that of the pristine tube. It was also found that the tubule diameter play an important role for solvation. The results from MD simulations indicate that the orientation of waters interacting with allItem Open Access Modelling of quantum dot structures in two-dimensional materials for applications in quantum technology(Mahidol University, 2023) Aniwat Kesorn; Worasak Sukkabot; Kritsanu Tivakornsasithorn; Asawin Sinsarp4$ matrix model, with the latter's elements computed from approximated two-level interactions. State dynamics were simulated using the Crank-Nicolson method for the potential model and the fourth-order Runge-Kutta method for the matrix model. DQD... excellent agreement, indicating that the matrix model effectively simulates the dynamical behaviors of interacting DQDs with significantly lower computational resources. Furthermore, the simulated results suggest that engineering parameters can be preciselyItem Metadata only Proteomic Analysis and Molecular Dynamics Simulation of Riboflavin-Coated Superparamagnetic Iron Oxide Nanoparticles Reveal Human Serum-Derived Protein Coronas: Implications as Magnetic Resonance Imaging Contrast Agents(2023-01-01) Mekseriwattana W.; Phanchai W.; Thiangtrongjit T.; Reamtong O.; Puangmali T.; Wongtrakoongate P.; Roig A.; Katewongsa K.P.; Mahidol Universitybetween the FBS and HS groups, but some specific homologous proteins interacted differently. The RCP was found to bind more to the citrate-coated SPIONs than the Rf-coated one. The outcome could be explained by molecular dynamics simulation, where... the orientation of the Rf ligand did not favor the binding with RCP. The simulation results also showed the influence of surface hydrophilicity of the SPIONs on the RCP interaction. The combined data from proteomic and simulation analyses suggested a wayItem Metadata only Simulation of pharmacokinetic drug-drug interaction and dosage regimens optimization of nelfinavir and cepharanthine as a potential combination against COVID-19(2023-01-01) Nosoongnoen W.; Mahidol UniversityThe pharmacokinetic (PK) drug-drug interactions (DDIs) of nelfinavir and cepharanthine combination is limited information in human. In addition, the dosage regimen of this combination is not available for COVID-19 treatment. The objective... of this study was to perform in silico simulations using GastroPlusTM software to predict physicochemical properties, PK parameters using the physiologically based pharmacokinetic (PBPK) model of healthy adults in different dosage regimens. The DDIs analysisItem Metadata only Development and evaluation of interactive multimedia learning tools in undergraduate chemistry : caffeine extraction simulated experiment and NMR spectroscopy web-based learning course(Mahidol University. Mahidol University Library and Knowledge Center, 2023) Saksri Supasorn; Sunanta VibuljanPublication Metadata only Insight into the molecular interaction of cloxyquin (5-chloro-8-hydroxyquinoline) with bovine serum albumin: Biophysical analysis and computational simulation(2020-01-01) Kamonrat Phopin; Waralee Ruankham; Supaluk Prachayasittikul; Virapong Prachayasittikul; Tanawut Tantimongcolwat; Mahidol Universitysimulation concurrently revealed that hydrophobic interaction is a major driving force for BSA–cloxyquin complexation. Binding of cloxyquin tends to slightly enlarge the monomeric size of BSA without a significant increase of aggregate fraction. Cloxyquin...© 2019 by the authors. Licensee MDPI, Basel, Switzerland. Cloxyquin is a potential therapeutic compound possessing various bioactivities, especially antibacterial, antifungal, cardioprotective, and pain relief activities. Herein, the interactionItem Metadata only Exploring the binding interaction of 1,4-naphthoquinone derivative–human serum albumin complex by biophysics and molecular simulation(2025-12-01) Ayimbila F.; Tantimongcolwat T.; Ruankham W.; Pingaew R.; Prachayasittikul V.; Prachayasittikul V.; Prachayasittikul S.; Phopin K.; Ayimbila F.; Mahidol Universitycell damage. To explore the underlying interaction mechanism of MN in the circulatory system, in silico and multi-spectroscopic techniques were employed to investigate the complex of human serum albumin (HSA) and MN. The interaction between HSA and MN... exhibited static fluorescence with a potential dynamic mechanism, as Ksv×105 (M−1) decreased with increasing temperatures. Thermodynamic parameters and molecular dynamics (MD) simulations indicated a stable and spontaneousItem Metadata only Highlight on H-Bond Interaction-Associated Multiple Ion Layer Formation of an Imidazolium-Based Ionic Liquid on a Potential-Bias Surface: Molecular Dynamics Simulations(2022-12-08) Armstrong M.; Chiangraeng N.; Jitvisate M.; Rimjaem S.; Nimmanpipug P.; Mahidol Universityinteraction between [C2mim]+ rings and graphene electrodes was clearly perceived. Principal component analysis (PCA) was introduced to address the characteristics of the layer formation, respectively, to the potential bias applied to the simulated model. PCA...) electrolyte has been investigated using potential-bias classical molecular dynamics (CMD) simulations. A 50-ion pair model was used to observe the molecular ion layer formation of [C2mim][NtF2] of the simulated electrified graphite electrode. After applyingItem Metadata only Molecular interactions by thermodynamic and computational molecular docking simulations of selected strawberry esters and pea protein isolate in an aqueous model system(2024-04-15) Wongprasert T.; Mathatheeranan P.; Chen X.; Vilaivan T.; Suriya U.; Rungrotmongkol T.; Suppavorasatit I.; Wongprasert T.; Mahidol UniversityThe objective of this study was to determine the interactions between selected strawberry esters and pea protein isolate (PPI) in a protein-containing aqueous model system, utilizing modified ultrafiltration and equilibrium dialysis techniques... 5 °C to 25 °C. Among these compounds, ethyl hexanoate exhibited the highest affinity to PPI at 25 °C. Thermodynamic parameters revealed that all ester-PPI interactions were spontaneous and enthalpy-driven, primarily involving van der Waals forces