Search Results - "molecular dynamics"

Molecular dynamic simulation of patchoulol biotransformation by Norul Afwan, Kamarudin

“…Biotransformation is a branch of biotechnology process that produces the natural compound in the perfume industry naturally. Molecular dynamic simulation is a powerful tool which can be used to understand the molecule interaction at the molecular level through the measurement of the interaction strength between the molecules involved in the biotransformation process. …”
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Molecular dynamics studies of human β-Glucuronidase by Noorbatcha, Ibrahim Ali, Masrur Khan, Ayesha, Mohd. Salleh, Hamzah

“…With this perspective, molecular dynamics simulations of human β- glucuronidase (GUS) have been carried out to determine the behavior of this enzyme in vacuum and solvent environments at a defined temperature. …”
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Molecular dynamics studies of human β-glucuronidase by Noorbatcha, Ibrahim Ali, Masrur Khan, Ayesha, Mohd. Salleh, Hamzah

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Molecular Dynamics Simulation of Ibuprofen Crystal Polymorph by Mohammad Safuan, Mat Noor

“…This study aims to identify which solvents should affect the polymorph of ibuprofen begins from the crystallization solution. The Molecular Dynamics Simulation and Fourier transform infrared (FTIR) is used to recognize which molecules that form hydrogen bond in the ibuprofen crystal polymorph. …”
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Molecular Dynamics Studies Of The Annealing Of Carbon Peapods by Lee, Thong Yan

“…The peapods in the study are 13C60@CNT(13, 5), 13C60@CNT(14, 7) and 13C60@CNT(12, 12), where there are 13 C60 molecules in each peapod. Classical molecular dynamics (MD) simulations are performed to study the morphological transition of carbon peapods into DWCNT for the whole annealing process which lasted for 1 ns. …”
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Thermal behavioral analysis of bacillus stearothermophilus L1 lipase at elevated temperature by molecular dynamics simulation method by Abdul Rahman, Mohd Basyaruddin, Abedikargiban, Roghayeh, Basri, Mahiran, Raja Abdul Rahman, Raja Noor Zaliha, Salleh, Abu Bakar

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Quantum molecular dynamics of guest molecules in supramolecular complexes by Panesar, Kuldeep Singh

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Molecular dynamics simulations using graphics processing units by Baker, J.A., Hirst, J.D.

Subjects: “…Molecular dynamics…”
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Molecular dynamics studies of an endoglucanase from fusarium oxysporum by Noorbatcha, Ibrahim Ali, Waesoho, Shukree, Mohd. Salleh, Hamzah

“…This study shows the importance of including appropriate solvent models in molecular dynamics simulations. …”
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Molecular dynamics simulation of radiation damage cascades in diamond by Buchan, J., Robinson, M., Christie, H., Roach, D., Ross, D., Marks, Nigel

“…Radiation damage cascades in diamond are studied by molecular dynamics simulations employing the Environment Dependent Interaction Potential for carbon. …”
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Molecular dynamics study of methane in water: diffusion and structure by Zhang, J., Piana, Stefano, Freij-Ayoub. R., Rivero, M., Choi, S.

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Dehydroxylation of Kaolinite to Metakaolin - A Molecular Dynamics Study by Sperinck, Shani, Raiteri, Paolo, Marks, Nigel, Wright, Kathleen

“…The thermally induced transformation of kaolinite to metakaolin is simulated using molecular dynamics through a step-wise dehydroxylation approach. …”
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Molecular Dynamic Simulation of the Patchouli Oil Extraction Process by Fatmawati, Adam, Siti Hana, A. B., M. M., Yusoff, Saiful Nizam, Tajuddin

“…The simulation is equilibrated under moles, volume, and energy followed by moles, pressure, and temperature ensembles via molecular dynamics simulation using the Material Studio software package. …”
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Molecular Dynamics of Thermoalkalophilic Lipases Unfolding At High Temperatures by Karjiban, Roghayeh Abedi

“…The structure, dynamics and flexibility of thermoalkalophilic lipases of Bacillus stearothermophilus L1 (L1 lipase) and Geobacillus zalihae strain T1 (T1 lipase) were successfully explored through molecular dynamics simulation (MD) technique. MD simulations at extremely high temperature in explicit solvent were carried out to understand how a thermoalkalophilic lipase starts to unfold at high temperature. …”
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Investigation of graphene growth via molecular dynamics simulation. by Yoon , Tiem Leong

“…Molecular dynamics (MD) simulation with simulated annealing method is used to study the growth process of bi and tri-Iayered graphene on a 6H-SiC (0001) substrate. …”
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Molecular dynamics simulation of nanocellulose-stabilized pickering emulsions by Lee, Ka Kit, Low, Darren Yi Sern, Foo, Mei Ling, Yu, Lih Jiun, Choong, Thomas Shean Yaw, Tang, Siah Ying, Tan, Khang Wei

“…To realize its potential, nanocellulose, an amphiphilic biopolymer with the presence of rich -OH and -CH structural groups, was investigated via molecular dynamics simulation to reveal its full potential as Pickering emulsion stabilizer at the molecular level. …”
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Thermodynamic evaluation and molecular dynamic simulation of thermostable lipase from ; Bacillus stearothermophilus PI, Bacillus stearothermophilus LI and Geobacillus stearothermophilus Strain TI by Abdul Rahman, Mohd Basyaruddin, Abedikargiban, Roghayeh, Basri, Mahiran, Raja Abdul Rahman, Raja Noor Zaliha, Salleh, Abu Bakar, Abdul Wahab, Habibah, Jacobs, Donald

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Molecular dynamics study of the structure, flexibility and dynamics of thermostable L1 lipase at high temperatures. by Abedi Karjiban, Roghayeh, Abdul Rahman, Mohd Basyaruddin, Basri, Mahiran, Salleh, Abu Bakar, Jacobs, Donald, Abdul Wahab, Habibah

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Probing polyoxometalate-protein interactions using molecular dynamics simulations by Solé-Daura, Albert, Goovaerts, Vincent, Stroobants, Karen, Absillis, Gregory, Jiménez-Lozano, Pablo, Poblet, Josep M., Hirst, J.D., Parac-Vogt, Tatjana, Carbó, Jorge J.

“…The molecular interactions between the Ce(IV)-substituted Keggin anion [PW11O39Ce(OH2)4]3- (CeK) and hen egg white lysozyme (HEWL), was investigated by molecular dynamics (MD) simulations. We compared the analysis of CeK with the Ce(IV)-substituted Keggin dimer [(PW11O39)2Ce]10- (CeK2) and the Zr(IV)-substituted Lindqvist anion [W5O18Zr(OH2)(OH)]3- (ZrL) in order to understand how POM features such as the shape, the size, the charge or the type of incorporated metal ion influence the POM···protein interactions. …”
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Testing the use of molecular dynamics to simulate fluorophore motions and FRET by Deplazes, Evelyne, Jayatilaka, D., Corry, B.

“…Fluorescence resonance energy transfer (FRET) is commonly used to determine the proximity of fluorophores, but usually many assumptions are required to gain a quantitative relationship between the likelihood of energy transfer and fluorophore separation. Molecular Dynamics (MD) simulations provide one way of checking these assumptions, but before using simulations to study complex systems it is important to make sure that they can correctly model the motions of fluorophores and the likely FRET efficiency in a simple system. …”
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