Dr. Miguel Fernández | Computational Chemistry | Best Researcher Award

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Dr. Miguel Fernández | Computational Chemistry | Best Researcher Award

Dr. Miguel Fernández , Instituto Venezolano de Investigaciones Cientificas IVIC , Venezuela

Dr. Miguel Antonio Fernández Castellanos is a Venezuelan computational chemist with expertise in molecular modeling and theoretical chemistry. Based in San Antonio de los Altos, Venezuela, he is a researcher at the Laboratory of Computational Chemistry at IVIC, where he models the antioxidant effects of magnesium salts and maintains HPC servers. With a Ph.D. in Chemistry from IVIC, Dr. Fernández has made notable contributions to understanding molecular interactions through computational simulations. He has authored numerous peer-reviewed publications and presented at national and international conferences. Dr. Fernández is the recipient of prestigious awards, including the Dr. Arnoldo Gabaldón Award and the National Science, Technology, and Innovation Award, recognizing his outstanding research in chemistry.

Professional Profile

Orcid

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Summary of Suitability for Award:

Dr. Miguel Antonio Fernández Castellanos is an exceptional candidate for the “Best Researcher Award” due to his outstanding contributions to computational and theoretical chemistry. With a Ph.D. from IVIC, Dr. Fernández has authored numerous high-impact publications focusing on antioxidant mechanisms, lipid bilayer oxidation, and magnesium salt interactions. His work combines advanced molecular dynamics, electronic structure methods, and theoretical modeling to address critical challenges in chemistry and biomedicine. Dr. Miguel Antonio Fernández Castellanos is a highly deserving candidate for the “Best Researcher Award.” His innovative contributions, recognized excellence, and impactful research addressing critical chemical and biomedical challenges solidify his place as an exemplary researcher whose work resonates globally.

🎓Education:

Dr. Fernández earned his Ph.D. in Chemistry from the Instituto Venezolano de Investigaciones Científicas (IVIC) in 2021, specializing in molecular dynamics and electronic structure methods. He holds a Bachelor’s degree in Chemistry from the Universidad de Carabobo (UC), completed in 2012. His academic background combines robust theoretical training with practical expertise in computational chemistry, focusing on the simulation of complex molecular systems and the study of antioxidant mechanisms of magnesium salts. His advanced technical skills include molecular dynamics software (ORCA, GROMACS) and programming languages such as Python and BASH, enabling him to address cutting-edge research questions in chemistry.

🏢Work Experience:

Dr. Fernández has a rich professional background in research and academia. He has been a researcher at IVIC’s Laboratory of Computational Chemistry since 2021, focusing on magnesium salts’ antioxidant effects. He completed a postdoctoral fellowship at IVIC (2021–2024) and previously worked as a Teaching Assistant at the Universidad de Carabobo, teaching General and Organic Chemistry and assisting in laboratory practices. His responsibilities include managing laboratory resources, maintaining HPC servers, and conducting advanced molecular modeling. Dr. Fernández has actively contributed to scientific knowledge dissemination through publications, conferences, and posters, showcasing his expertise in computational simulations and theoretical chemistry.

🏅Awards: 

Dr. Fernández’s accomplishments have been recognized with several prestigious awards. He received the Dr. Arnoldo Gabaldón Award (2023) from ACFIMAN for his contributions as a young scientist in Venezuela. In 2021, he won the National Science, Technology, and Innovation Award for his groundbreaking work on magnesium sulfate’s antioxidant effects. Additionally, he has been part of the Laboratory of Computational Chemistry team, which received the Consolidated Research Group Award. Dr. Fernández also earned the IVIC Excellence Scholarship for his doctoral studies, reflecting his dedication to advancing computational chemistry and his impact on scientific research in Venezuela.

🔬Research Focus:

Dr. Fernández’s research explores computational chemistry, focusing on molecular dynamics and antioxidant mechanisms of magnesium salts. He investigates spin-electron stabilization in hydroxyl radicals, lipid bilayer oxidation, and bioinorganic interactions using advanced DFT calculations. His studies contribute to understanding cellular processes and oxidative stress, bridging theoretical chemistry with biomedical applications. He also explores interfacial properties of surfactant systems and proton transfer phenomena in hydrated magnesium complexes. Dr. Fernández’s work employs state-of-the-art simulation tools, including ORCA and GROMACS, to advance theoretical insights into chemical and biological systems, addressing fundamental and applied challenges in chemistry.

Publication Top Notes:

Title: Relevance of SOMO-HOMO inversion in the antioxidant activity of MgSO4-OH radical complex: A theoretical insight
Authors: Miguel Fernández
Citations: Not available
Year: 2025

Title: Antioxidant Activity of MgSO4 Ion Pairs by Spin-Electron Stabilization of Hydroxyl Radicals through DFT Calculations: Biological Relevance
Authors: Miguel Fernández
Citations: Not available
Year: 2024

Title: A literature review of the increased intracellular free calcium concentration by biofield therapy or laser exposure. An explanation by using a theoretical study of hydrated calcium ions
Authors: Miguel Fernández
Citations: Not available
Year: 2024

Title: Comités de bioética: exponiendo los desafíos bioéticos actuales
Authors: Miguel Fernández
Citations: Not available
Year: 2023

Title: Magnesium salts in pregnancy
Authors: Miguel Fernández
Citations: Not available
Year: 2023

Title: Effect of magnesium sulfate in oxidized lipid bilayers properties by using molecular dynamics
Authors: Miguel Fernández
Citations: Not available
Year: 2021

Title: Deslocalización de la densidad de espín del radical hidroxilo sobre el MgSO4. Un estudio teórico
Authors: Miguel Fernández
Citations: Not available
Year: 2019

Title: Hydration study of MgSO4 using different theoretical and model approaches: ¿Is there a proton transfer?
Authors: Miguel Fernández
Citations: Not available
Year: 2018

Title: Magnesium sulfate against oxidative damage of membrane lipids: A theoretical model
Authors: Miguel Fernández
Citations: Not available
Year: 2017

Title: Análisis teórico de la fluorescencia de emisión de metalo-tetrafenil-porfirinas usando teoría del funcional de la densidad dependiente del tiempo
Authors: Miguel Fernández
Citations: Not available
Year: 2014

 

 

 

 

Dr. Elahe Astani | Computational Chemisty | Best Researcher Award

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Dr. Elahe Astani | Computational Chemisty | Best Researcher Award 

Dr. Elahe Astani , Pasteur Institute of Iran, Tehran, Iran , Iran

Dr. Elahe K. Astani is a distinguished Computational Chemist at the Drug Design and Bioinformatics Unit, Pasteur Institute of Iran. With a Ph.D. in Physical Chemistry from Tarbiat Modares University, Tehran, Dr. Elahe K. Astani has built a stellar reputation in the fields of theoretical and computational chemistry. Her groundbreaking work involves modeling complex structures of membrane proteins and nucleoside antibiotics, utilizing advanced methodologies like molecular dynamics simulations, QM/MM calculations, and free energy perturbation. With 15 peer-reviewed publications and active collaborations with global institutions, including the National Synchrotron Radiation Research Center, Taiwan, Dr. Elahe K. Astani excels in cutting-edge computational tools like NAMD, Gaussian, and VMD. Her commitment to unraveling the intricacies of protein interactions and the chemistry of nucleoside antibiotics has solidified her as a leading figure in her domain. She is currently engaged in several high-impact research projects, striving to contribute innovative solutions to biomedical and chemical research challenges.

Professional Profile : 

Google Scholar Profile

Orcid  Profile 

Scopus   Profile 

Summary of Suitability of award :

Dr. Elahe K. Astani is an outstanding candidate for the “Best Researcher Award” due to her exceptional contributions to the field of computational chemistry and bioinformatics. With a robust academic foundation, she has made significant strides in modeling protein-nucleoside antibiotic interactions, utilizing cutting-edge techniques such as molecular dynamics simulations, QM/MM calculations, and advanced density functional theory. Her expertise in applying computational tools like Gaussian, NAMD, and AIM2000 showcases her technical prowess.

🎓Education:

Dr. Elahe K. Astani pursued her Bachelor’s and Master’s degrees in Chemistry, culminating in a Ph.D. in Physical Chemistry from Tarbiat Modares University, Tehran, Iran. Her doctoral research was pioneering in theoretical and computational chemistry, emphasizing membrane protein and nucleoside antibiotic interactions. She honed her expertise in advanced computational methods, including molecular dynamics simulations and quantum chemistry techniques, under the supervision of world-renowned experts. Her academic training provided her with a profound understanding of non-covalent interactions, quantum theory applications, and parameterization of complex chemical structures. Beyond her formal education, she undertook specialized training in computational tools like Gaussian, NAMD, and VMD, fostering a deep capability to tackle interdisciplinary challenges. Dr. Astani continues to leverage her strong academic foundation to explore novel areas in bioinformatics and drug design, contributing significantly to the global scientific community through teaching, mentoring, and collaborative research.

🏢Work Experience:

Dr. Elahe K. Astani brings extensive experience in computational chemistry and bioinformatics, particularly in modeling membrane proteins and nucleoside antibiotic interactions. Her career spans impactful research positions at the Drug Design and Bioinformatics Unit, Pasteur Institute of Iran. She has completed seven research projects and is actively involved in four more, contributing to advancements in drug design and structural biology. Her collaborative endeavors with leading institutions such as the National Synchrotron Radiation Research Center, Taiwan, and Academia Sinica, Taipei, highlight her international influence. Proficient in advanced computational tools and methodologies, she has authored 15 high-impact publications, showcasing her expertise in molecular simulations, QM/MM calculations, and NBO analyses. Dr. Astani’s contributions also include mentoring young researchers and conducting workshops on computational techniques, thereby nurturing future scientists. Her extensive expertise and global perspective have positioned her as a thought leader in the computational and theoretical chemistry domains.

🏅Awards:

Dr. Elahe K. Astani has earned recognition for her contributions to computational chemistry and bioinformatics. Her research excellence has been showcased through numerous awards and nominations, including acknowledgment for her innovative modeling of membrane protein-nucleoside antibiotic complexes. Dr. Astani’s collaborative work with international research institutions has garnered accolades, particularly her contributions to molecular dynamics and structural biology studies. Her expertise in computational tools and methodologies has led her to secure prestigious research opportunities, cementing her as a sought-after expert in her field. Although her most recent research is under review, it promises to make a significant impact in the scientific community. Her dedication to advancing knowledge and driving innovation in computational drug design exemplifies her commitment to excellence. Through her research and collaborations, Dr. Astani continues to push boundaries and set benchmarks in the realm of computational chemistry.

🔬Research Focus:

Dr. Elahe K. Astani’s research lies at the intersection of theoretical chemistry and bioinformatics. Her focus is on modeling protein-nucleoside antibiotic interactions, exploring the intricacies of non-covalent interactions, including hydrogen bonding and charge transfer. Utilizing state-of-the-art computational tools like Gaussian, GAMESS, and NAMD, she characterizes complex structures and investigates binding free energy and charge distribution effects. Dr. Astani’s work employs advanced methodologies such as molecular dynamics simulations, QM/MM calculations, and density functional theory (DFT) to uncover insights into protein-ligand dynamics. A significant aspect of her research involves constructing topology and parameter entries for complex nucleoside antibiotics within the CHARMM36 force field framework. Her collaborations with international institutions further enrich her research, leading to novel applications in drug design and bioinformatics. With a commitment to advancing computational methodologies, Dr. Astani’s contributions have profound implications for understanding molecular mechanisms and developing innovative therapeutic strategies.

Publication Top Notes:

DFT, QTAIM, and NBO studies on the trimeric interactions in the protrusion domain of a piscine betanodavirus
Citations: 11
Molecular interactions investigated with DFT calculations of QTAIM and NBO analyses: An application to dimeric structures of rice α-amylase/subtilisin inhibitor
Citations: 10
Organic and total mercury concentration in fish muscle and thermodynamic study of organic mercury extraction in fish protein
Citations: 9
A theoretical study on the characteristics of the intermolecular interactions in the active site of human androsterone sulphotransferase: DFT calculations of NQR and NMR
Citations: 8
Theoretical Study of Intermolecular Interactions between Critical Residues of Membrane Protein MraYAA and Promising Antibiotic Muraymycin D2
Citations: 6