| Email : nikop@ugm.ac.id |
| Education Background : |
| Doctor, Ph.D, Computational Chemistry, Universitas Inssbruck, 2019 Master, M.Sc., Departemen Kimia, Universitas Gadjah Mada, 2015 Undergraduate, S.Si., Departemen Kimia, Universitas Gadjah Mada, 2012 |
| Research Interest : |
| Kimia kuantum, dinamika molekuler Aktif meneliti terkait penerapan metode QM/MM untuk analisis struktur, sifat dinamis pelarutan ion, dan fenomena padat-cair. Juga aktif meneliti terkait simulasi dinamika molekul senyawa dalam pelarut non-air. Familiar dengan berbagai penggunaan software seperti AMBER, Gromacs, OpenMM, Gaussian, Crystal14, CP2K, DFTB+, ORCA dan Turbomole. |
| Research Cluster/Group : |
| Teori/Komputasi |
| List of Publications : |
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(1) Wulan, F. F.; Pranaya, R. C.; Jecky; Nadira, I.; Astuti, E.; Prasetyo, N.; Wahyuningsih, T. D. Furanyl-Chalcones as Antimalarial Agent: Synthesis, in Vitro Study, DFT, and Docking Analysis of PfDHFR Inhibition. Pure Appl. Chem. 2025. https://doi.org/10.1515/pac-2024-0330. (2) Zainul, R.; Wijaya, K.; Prasetyo, N.; Siddiq, N. A.; Wijaya, A. R.; Elkhooly, T. A.; Ahmed, S.; Goh, K. W. Advances in Electrochemical Sensor Design Using Hybrid Carbon Nanotube Composites for Simultaneous Detection of Dopamine and Uric Acid. J. Med. Pharm. Chem. Res. 2025, 7 (8), 1536–1553. https://doi.org/10.48309/jmpcr.2025.470948.1360. (3) Fitria, R. A.; Prasetyo, N.; Saviola, A. J.; Trisunaryanti, W.; Syoufian, A.; Amin, A. K.; Oh, W. C.; Wijaya, K. Synthesis of Cobalt-Dispersed Sulfated Zirconia Nanocatalyst for the Hydroconversion of Used Palm Cooking Oil into Bio-Jet Fuel. Case Stud. Chem. Environ. Eng. 2025, 11. https://doi.org/10.1016/j.cscee.2024.101052. (4) Wijaya, K.; Ramadhani, S.; Saviola, A. J.; Prasetyo, N.; Gea, S.; Hauli, L.; Amin, A. K.; Saputri, W. D.; Saputra, D. A.; Darsono, N. Efficient Conversion of Used Palm Cooking Oil into Biogasoline over Hydrothermally Prepared Sulfated Mesoporous Silica Loaded with NiMo Catalyst. Results Eng. 2024, 24. https://doi.org/10.1016/j.rineng.2024.103185. (5) Prasetyo, N.; Oktavian, R.; Sirrullah, A. Tuning the Hydrogen Storage Capacity of MOF-650 by Mg2+/Ca2+ Substitution and B, N Co-Doped Atoms: Grand Canonical Monte Carlo Simulation and Periodic Density Functional Theory. Int. J. Quantum Chem. 2024, 124 (1), 1–15. https://doi.org/10.1002/qua.27282. (6) Alifi, A.; Saviola, A. J.; Wijaya, K.; Syoufian, A.; Prasetyo, N.; Wahyuningsih, P.; Fitria, R. A.; Hauli, L.; Amin, A. K.; Oh, W. C. Preparation and Catalytic Evaluation of Phosphated Zirconia Nanopowder for Ethanol Dehydration into Diethyl Ether. J. Indian Chem. Soc. 2024, 101 (8). https://doi.org/10.1016/j.jics.2024.101204. (7) Mahmudah, R.; Saviola, A. J.; Sudiono, S.; Prasetyo, N.; Wijaya, K. An Effective Synthesis of Phosphated Silica (PO4/SÍO2) Catalyst and Its Performance for Converting Ethanol into Diethyl Ether (DEE). In Solid State Phenomena; Trans Tech Publications Ltd: Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta, 55281, Indonesia, 2024; Vol. 365, pp 77–86. https://doi.org/10.4028/p-6iURwp. (8) Ananto, A. D.; Pranowo, H. D.; Haryadi, W.; Prasetyo, N. Flavonoid Compound of Red Fruit Papua and Its Derivatives against Sars-Cov-2 Mpro: An in Silico Approach. J. Appl. Pharm. Sci. 2024, 14 (12), 90–97. https://doi.org/10.7324/japs.2024.177392. (9) Widyanti, M.; Mardjan, M. I. D.; Prasetyo, N.; Kusuma, A. K. K. W.; Saviola, A. J. Substituted Indole Derivatives against Leucine Transporter (LeuT) as SSRI Antidepressant: Molecular Dynamics Study. In Key Engineering Materials; Trans Tech Publications Ltd: Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta, 55281, Indonesia, 2024; Vol. 990, pp 145–155. https://doi.org/10.4028/p-bdR6qt. (10) Prasetyo, N.; Hadisaputra, S. Impact of Cations and Implicit Solvent on the Sensitivity of the Enol Tautomers of 3-Nitro-1,2,4-Triazole-5-One: A DFT Study. In Key Engineering Materials; Trans Tech Publications Ltd: Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta, Indonesia, 2024; Vol. 990, pp 133–144. https://doi.org/10.4028/p-aWD4fo. (11) Prasetyo, N. Unveiling the Performance of SCAN Functional for Studying the Hydrated Ion in Solution: A Hybrid Forces Molecular Dynamics Study of La3+ Hydration. Int. J. Quantum Chem. 2024, 124 (21). https://doi.org/10.1002/qua.27499. (12) Huang, H.; Prasetyo, N.; Kajiwara, T.; Gu, Y.; Jia, T.; Otake, K. ichi; Kitagawa, S.; Li, F. Engineering Trifluoromethyl Groups in Porous Coordination Polymers to Enhance Stability and Regulate Pore Window for Hexane Isomers Separation. Chem. – An Asian J. 2024, 20 (1). https://doi.org/10.1002/asia.202400899. (13) Rifqi Najib, M.; Prasetyo, N.; Inggit Pambudi, F. Insight into the Structure of Bimetallic Metal-Organic Framework M/Zn-MOF-74 (M = Be, Mg, Ca, Sr, Ba): An in-Silico Study of the Interaction with CO2, NO2 and H2O. Comput. Theor. Chem. 2024, 1238. https://doi.org/10.1016/j.comptc.2024.114748. (14) Prasetyo, N.; Anjani, S. G.; Kusuma, A. K. K. W.; Iqbal, L. O. M. Comparing the MP2, DKH2-MP2 and SCAN Hybrid Forces Molecular Dynamics Simulation on the Structure and Dynamics of Hydrated Ion Ba2+ in Aqueous Solution. ChemistrySelect 2024, 9 (31). https://doi.org/10.1002/slct.202402864. (15) Fatwa, M. M.; Saviola, A. J.; Pradipta, M. F.; Fitria, R. A.; Prasetyo, N.; Wijaya, K. Nickel Oxide-Impregnated Phosphated Silica Catalyst: Synthesis and Application for Ethanol Dehydration into Diethyl Ether (DEE). In Solid State Phenomena; Trans Tech Publications Ltd: Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta, 55281, Indonesia, 2024; Vol. 365, pp 87–97. https://doi.org/10.4028/p-qO2JWa. (16) Abimanyu, M. A.; Prasetyo, N.; Pradipta, M. F. Unveiling the Structure and Dynamics of Ac3+ Ion in Aqueous Solution: Insight From Relativistic Hybrid Forces Molecular Mechanics Molecular Dynamics Simulations. Int. J. Quantum Chem. 2024, 124 (16). https://doi.org/10.1002/qua.27464. (17) Prasetyo, N.; Kusuma, A. K. K. W.; Iqbal, L. O. M. Revisiting the Structure and Dynamics of Hydrated Cd2+ in Aqueous Solutions: Insights from the RI-SCS-MP2/MM Molecular Dynamics Simulation. Int. J. Quantum Chem. 2024, 124 (1). https://doi.org/10.1002/qua.27236. (18) Wijaya, K.; Ningrum, T. S.; Saviola, A. J.; Prasetyo, N.; Ardelia, Z. L.; Fitria, R. A.; Gea, S.; Hauli, L.; Amin, A. K.; Saputri, W. D.; Setiawan, A.; Oh, W. C. Development of Chromium-Impregnated Sulfated Silica as a Mesoporous Catalyst in the Production of Biogasoline from Used Cooking Oil via a Hydrocracking Process. React. Kinet. Mech. Catal. 2024, 137 (2), 971–989. https://doi.org/10.1007/s11144-024-02574-5. (19) Hidayat, Y.; Prasetyo, N.; Pranowo, H. D. A Hybrid Forces Quantum Mechanical Charge Field Molecular Dynamics of Cs+ Ion in Aqueous Ammonia: A Solvation Lability, “Structure Breaking” Phenomenon and Hydrogen Bond Properties. Int. J. Quantum Chem. 2024, 124 (1). https://doi.org/10.1002/qua.27324. (20) Fauzi, W. P.; Kurniawan, R.; Sudiono, S.; Prasetyo, N.; Syoufian, A. Photodegradation of Phenol under Visible Light Irradiation Using Cu-N-Codoped ZrTiO4 Composite as a High-Performance Photocatalyst. Indones. J. Chem. 2024, 24 (2), 519–529. https://doi.org/10.22146/ijc.90365. (21) Ananto, A. D.; Pranowo, H. D.; Haryadi, W.; Prasetyo, N. Exploring The Inhibition of SARS-COV-2 PLpro: Docking and Molecular Dynamics Simulation of Flavonoid in Red Fruit Papua and Its Derivatives. Molekul 2024, 19 (3), 581–590. https://doi.org/10.20884/1.jm.2024.19.3.11717. (22) Wulan, F. F.; Wahyuningsih, T. D.; Astuti, E.; Prasetyo, N. Towards Targeting EGFR and COX-2 Inhibitors: Comprehensive Computational Studies on the Role of Chlorine Group in Novel Thienyl-Pyrazoline Derivative. J. Biomol. Struct. Dyn. 2023, 42 (19), 9857–9872. https://doi.org/10.1080/07391102.2023.2252915. (23) Widya; Marlina, L. A.; Hutama, A. S.; Prasetyo, N. Role of Main Group Nonmetal Dopants on the Electronic Properties of the TcS2 Monolayer Revealed by Density Functional Theory. J. Electron. Mater. 2023, 52 (9), 5931–5945. https://doi.org/10.1007/s11664-023-10513-8. (24) Rahmawati, L.; Kurniawan, R.; Prasetyo, N.; Sudiono, S.; Syoufian, A. Copper-and-Nitrogen-Codoped Zirconium Titanate (Cu-N-ZrTiO4) as a Photocatalyst for Photo-Degradation of Methylene Blue under Visible-Light Irradiation. Indones. J. Chem. 2023, 23 (2), 416–424. https://doi.org/10.22146/ijc.78908. (25) Hadisaputra, S.; Purwoko, A. A.; Hakim, A.; Prasetyo, N.; Hamdiani, S. Corrosion Inhibition Properties of Phenyl Phthalimide Derivatives against Carbon Steel in the Acidic Medium: DFT, MP2, and Monte Carlo Simulation Studies. ACS Omega 2022, 7 (37), 33054–33066. https://doi.org/10.1021/acsomega.2c03091. (26) Pambudi, F. I.; Prasetyo, N. Theoretical Investigation on the Structure of Mixed-Metal Zeolitic Imidazolate Framework and Its Interaction with CO2. Comput. Mater. Sci. 2022, 210. https://doi.org/10.1016/j.commatsci.2021.111033. (27) Prasetyo, N.; Wicaksono, H. R. Effect of Pt Cluster Size on CO2 Adsorption and Activation on (110) and (100) γ-Alumina Surfaces: Insights from DFT Using a Periodic Boundary Approach. J. Mol. Model. 2022, 28 (6). https://doi.org/10.1007/s00894-022-05126-7. (28) Prasetyo, N.; Oktarini, A. A.; Pradipta, M. F. Fate of Water Molecules on (11-20) and (1-102) α-Alumina Surfaces: 2D Periodic Self-Consistent Charge-Density Functional Tight-Binding/Molecular Mechanics Molecular Dynamics Study. J. Phys. Chem. C 2022, 126 (27), 11148–11157. https://doi.org/10.1021/acs.jpcc.2c01415. (29) Prasetyo, N.; Hidayat, Y. Lability of the First Solvation Shell of Silver Cations in Liquid Ammonia: A Quantum Mechanical Charge Field Molecular Dynamics Simulation Study. J. Mol. Liq. 2022, 350. https://doi.org/10.1016/j.molliq.2022.118517. (30) Prasetyo, N. Irregular Structure of the Hydrated Ag+ in Aqueous Solution and Its Dynamics: An Insight from Perturbation Theory Hybrid Forces Molecular Dynamics Simulation. J. Mol. Liq. 2022, 361. https://doi.org/10.1016/j.molliq.2022.119688. (31) Hayati, R.; Kurniawan, R.; Prasetyo, N.; Sudiono, S.; Syoufian, A. Codoping Effect of Nitrogen (N) to Iron (Fe) Doped Zirconium Titanate (ZrTiO4) Composite toward Its Visible Light Responsiveness as Photocatalysts. Indones. J. Chem. 2022, 22 (3), 692–702. https://doi.org/10.22146/ijc.70146. 2021 Insight into the structure of the heulandite-type zeolite containing aromatic compounds using periodic density functional theoryFI Pambudi, N PrasetyoMaterials Today Communications 26, 102028 2021 Toward hydrogen storage material in fluorinated zirconium metal-organic framework (MOF-801): a periodic density functional theory (DFT) study of fluorination and adsorptionN Prasetyo, FI Pambudi International Journal of Hydrogen Energy 46 (5), 4222-4228 2021 The effect of electron correlation in unraveling the hydration properties of Sc3+ in aqueous solution: A rigid body quantum mechanics/molecular mechanics simulation studyN Prasetyo Journal of Molecular Liquid 2020 Quantum chemical and Monte Carlo simulation studies on inhibition performance of caffeine and its derivatives against corrosion of copperS Hadisaputra, AA Purwoko, LRT Savalas, N Prasetyo, E Yuanita, … Coatings 10 (11), 1086 2020 First solvation shell structure and dynamics of solvated Ca2+ in dilute aqueous ammonia by first principle approach: a QMCF MD simulation studyN Prasetyo, AT Zikri, S Hadisaputra Monatshefte für Chemie-Chemical Monthly 151 (10), 1493-1500 2020 Hybrid Forces Molecular Dynamics on the Lability, Dynamics and “Structure Breaking Effect” of Cs+ in Liquid AmmoniaY Hidayat, F Rahmawati, IF Nurcahyo, N Prasetyo, HD Pranowo Bulletin of the Chemical Society of Japan 2020 Carbon dioxide in liquid ammonia: An ab initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) simulation study on structure …N Prasetyo, TS Hofer Journal of Molecular Liquids 304, 112667 2019 Application of Enhanced Hybrid Forces Molecular Dynamics Simulation for Single Ion Solvation and Solid-Liquid InterfaceN Prasetyo university of innsbruck 2019 Adsorption and Dissociation of Water Molecules at α-Al2O3 (0001) Surface: A 2-dimensional Hybrid Self-Consistent Charge Density Functional Based Tight-Binding /Molecular …N Prasetyo, TS Hofer Comput. Mater. Sci. 19, 295-204 2018 Structure, dynamics, and hydration free energy of carbon dioxide in aqueous solution: a quantum mechanical/molecular mechanics molecular dynamics thermodynamic integration (QM …N Prasetyo, TS Hofer Journal of Chemical Theory and Computation 14 (12), 6472-6483 2018 Single-ion thermodynamics from first principles. Calculation of the Absolute Hydration Free Energy and Single-Electrode Potential of Aqueous Li+ using ab initio Quantum …N Prasetyo, PH Hünenberger, TS Hofer J. Chem. Theory Comput 2017 Exploring structure and dynamics of solvated Ca (II) in liquid ammonia: A quantum mechanical charge field (QMCF) molecular dynamics simulationN Prasetyo, W Utami, R Armunanto, TS Hofer Journal of Molecular Liquids 242, 286-292 2017 Revisiting structure and dynamics of Ag+ in 18.6% aqueous ammonia: An ab initio quantum mechanical charge field simulationN Prasetyo, R Armunanto Chemical Physics Letters 652, 243-248 2016 The explosive sensitivity on the complex formation of 3-nitro-1, 2, 4-triazol-5-one and metal ions based on density functional studyS Hadisaputra, N Prasetyo Makara Journal of Science 20 (2), 5 2016 Comprehensive Study on The Solvation of Sr (II) IonIN Fitriani, W Utami, N Prasetyo, R Armunanto MATEC Web of Conferences 62, 04001 2016 Lithium (I) in liquid ammonia: A quantum mechanical charge field (QMCF) molecular dynamics simulation studyN Prasetyo, LR Canaval, K Wijaya, R Armunanto Chemical Physics Letters 619, 158-162 2015 KAJIAN STRUKTUR DAN DINAMIKA SOLVASI LITIUM (I) DALAM AMONIAK CAIR MENGGUNAKAN SIMULASI DINAMIKA MOLEKULAR QMCF (QUANTUM MECHANICAL CHARGE FIELD)N PRASETYO Universitas Gadjah Mada 2015 STUDI DFT PADA INTERAKSI CO2 DENGAN KLUSTER SITUS PERMUKAAN (110) DAN (100)?-ALUMINA; DFT STUDY OF INTERACTION BETWEEN CO2 MOLECULE WITH (110) AND (100)?-ALUMINA SURFACES SITE …N Prasetyo Universitas Gadjah Mada 2012 Penambatan Molekul dan Simulasi Dinamika Molekuler Kandungan Minyak Kayu Manis dan Minyak Serai Dapur Sebagai Antibakteri Methicillin Resistant Staphylococcus aureusCL Kaharudin, AA Afkauni, AY Pramudyansyah, N Prasetyo ALCHEMY Jurnal Penelitian Kimia 18 (2) |