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.

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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

 

 

 

 

Prof. WILLIAM GODDARD | Computational Chemistry | Best Researcher Award

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Prof. WILLIAM GODDARD | Computational Chemistry| Best Researcher Award

Prof. WILLIAM GODDARD , California Institute of Technology, United States

William A. Goddard, III is the Charles and Mary Ferkel Professor of Chemistry, Materials Science, and Applied Physics at Caltech. With over six decades of groundbreaking research, he is a pioneer in theoretical chemistry and materials science. He has led the Materials and Process Simulation Center since 1990, driving advancements in nanotechnology, quantum molecular science, and catalysis. Dr. Goddard’s interdisciplinary work bridges physics, chemistry, and engineering, earning him recognition as one of the world’s top scientists. His prolific career includes 1673 publications, 33 patents, and numerous accolades, including the prestigious Horizon Prize from the Royal Society of Chemistry in 2024.

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Summary of Suitability for Award:

William A. Goddard, III is an exemplary candidate for the “Best Researcher Awards” due to his unparalleled contributions to theoretical chemistry, materials science, and nanotechnology. With over 1,673 publications, an H-index of 196, and I-10 index of 1,446, his research impact is globally recognized. His pioneering computational methods, including molecular dynamics and quantum simulations, have revolutionized fields like catalysis, renewable energy, and nanomaterials. He has seamlessly bridged theoretical and applied sciences, solving real-world problems across disciplines.William A. Goddard, III embodies the qualities of a distinguished researcher: groundbreaking discoveries, a prolific publication record, global recognition, and transformative impact. His contributions have shaped modern science and technology, making him an exceptional choice for the “Best Researcher Awards.”

🎓Education:

William A. Goddard, III earned a B.S. in Engineering (Highest Honors) from UCLA in 1960, demonstrating exceptional aptitude in interdisciplinary sciences. He pursued his Ph.D. in Engineering Science with a minor in Physics at Caltech, completing his doctorate in October 1964. During his doctoral journey, he delved into theoretical chemistry, pioneering methods that combined computational and physical principles. Post-Ph.D., he was appointed the Alfred A. Noyes Research Fellow of Chemistry at Caltech (1964-1966), focusing on advanced molecular theories. This formative education laid the foundation for his extensive contributions to materials science, catalysis, and nanotechnology.

🏢Work Experience:

William A. Goddard, III has dedicated his career to Caltech, holding several prestigious roles since 1967. He began as an Assistant Professor of Theoretical Chemistry, progressing to a full professorship in 1978. From 1984-2001, he served as the Charles and Mary Ferkel Professor of Chemistry and Applied Physics, a title he continues to hold today. As Director of the Materials and Process Simulation Center (MSC) since 1990, he has spearheaded computational methods in materials science. He also led NSF research groups (1992-1997) and oversaw major Grand Challenge Applications initiatives. Beyond Caltech, his global impact includes roles such as the IISc-DST Centenary Chair Professor at the Indian Institute of Science and a World Class University Professor at KAIST. His mentorship has fostered interdisciplinary collaboration and innovation worldwide.

🏅Awards: 

Dr. Goddard has received numerous accolades, including election to the National Academy of Sciences (1984) and the Royal Society of Chemistry Fellowship (2008). Notable awards include the Feynman Prize for Nanotechnology Theory (1999), NASA Space Sciences Awards (2000, 2009, 2012), and the ACS Award for Theoretical Chemistry (2007). His achievements extend internationally, such as an honorary doctorate from Uppsala University, Sweden (2004). He is consistently named a Clarivate Highly Cited Researcher (2018-2021) and was ranked #13 globally among chemistry scientists in 2023 by Research.com. In 2024, Dr. Goddard received the Horizon Prize from the Royal Society of Chemistry, recognizing his transformative contributions to theoretical chemistry.

🔬Research Focus:

William A. Goddard, III’s research focuses on developing theoretical methods and computational models for solving complex problems in chemistry, physics, and materials science. He pioneered molecular dynamics simulations, quantum mechanics applications, and catalysis studies, advancing fields such as nanotechnology and renewable energy. Key contributions include the design of new catalysts for sustainable processes, computational methods for polymers and alloys, and innovations in quantum molecular simulations. His interdisciplinary work addresses challenges in energy efficiency, water sustainability, and biomedical applications. By combining theory with experimentation, he bridges fundamental science and practical applications, influencing fields from aerospace to pharmaceuticals.

Publication Top Notes:

“UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations”
Authors: AK Rappé, CJ Casewit, KS Colwell, WA Goddard III, WM Skiff
Citations: 11,397
Year: 1992

“DREIDING: a generic force field for molecular simulations”
Authors: SL Mayo, BD Olafson, WA Goddard
Citations: 7,687
Year: 1990

“ReaxFF: a reactive force field for hydrocarbons”
Authors: ACT Van Duin, S Dasgupta, F Lorant, WA Goddard
Citations: 6,564
Year: 2001

“Starburst dendrimers: molecular-level control of size, shape, surface chemistry, topology, and flexibility from atoms to macroscopic matter”
Authors: DA Tomalia, AM Naylor, WA Goddard III
Citations: 4,707
Year: 1990

“Charge equilibration for molecular dynamics simulations”
Authors: AK Rappé, WA Goddard III
Citations: 3,743
Year: 1991

“Silicon nanowires as efficient thermoelectric materials”
Authors: AI Boukai, Y Bunimovich, J Tahir-Kheli, JK Yu, WA Goddard III, JR Heath
Citations: 3,474
Year: 2008

“Advances in molecular quantum chemistry contained in the Q-Chem 4 program package”
Authors: Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, …
Citations: 3,223
Year: 2015

“ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation”
Authors: K Chenoweth, ACT Van Duin, WA Goddard
Citations: 2,614
Year: 2008

“Catalysis research of relevance to carbon management: progress, challenges, and opportunities”
Authors: H Arakawa, M Aresta, JN Armor, MA Barteau, EJ Beckman, AT Bell, …
Citations: 1,675
Year: 2001

“Thermal conductivity of carbon nanotubes”
Authors: J Che, T Cagin, WA Goddard III
Citations: 1,535
Year: 2000

 

 

 

 

 

Ms. Shrimanti Chakraborty | Computational Chemistry Award | Best Researcher Award

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Ms. Shrimanti Chakraborty | Computational Chemistry Award | Best Researcher Award

Ms. Shrimanti Chakraborty, Birla Institute of Technology, Mesra , India

Shrimanti Chakraborty is a dedicated aspiring research scientist in the field of Medicinal Chemistry. Currently pursuing a Master of Pharmacy in Pharmaceutical Chemistry at Birla Institute of Technology, Mesra, India, she is passionate about advancing pharmaceutical solutions that impact human health. With a solid academic foundation, she has contributed to research on green synthesis of nanoparticles and novel antimicrobial compounds. She has also gained valuable industry experience through internships and research projects, such as her work on molecular docking studies and drug discovery. As a dedicated student leader, Shrimanti holds various academic and extracurricular positions, contributing to her professional growth and development in scientific fields.

 

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Summary of Suitability for Award:

Shrimanti Chakraborty is a highly qualified and accomplished researcher with a strong track record in academic achievements, publications, and practical experience. Her research in medicinal chemistry, combined with her leadership skills and industry exposure, makes her an excellent candidate for the Best Researcher Award. Her contributions to the scientific community are poised to make a significant impact, showcasing her as an emerging leader in the field.

 

🎓Education:

Shrimanti Chakraborty completed her Bachelor of Pharmacy (BPharm) with 93.4% from Birla Institute of Technology, Mesra, in 2023. Currently, she is pursuing a Master of Pharmacy (MPharm) in Pharmaceutical Chemistry at the same institution, where she has secured an impressive 92.9%. Her academic foundation is strengthened by high achievements, including 94.75% in Higher Secondary and 94.8% in Matriculation, both from St. Joseph’s Convent, Chandannagar. Throughout her education, she has consistently displayed excellence in both theoretical knowledge and practical skills, focusing on pharmaceutical sciences, organic synthesis, and medicinal chemistry.

🏢Work Experience:

Shrimanti has gained invaluable professional experience through internships and industrial training. She worked at Dr. Reddy’s Laboratories, Hyderabad, contributing to clinical trial analysis and reporting. As part of the Khorana Program for Scholars, she interned at Purdue University, USA, under IUSSTF, gaining exposure to global pharmaceutical research. Additionally, Shrimanti participated in the Molecular Biology and Biochemistry Techniques program at IIT Kharagpur and Mendine Pharmaceuticals Pvt. Ltd. She is also involved in ongoing research projects, including her MPharm thesis on novel imidazole analogues. Her hands-on expertise includes computational modeling, molecular docking, and synthetic organic chemistry.

 

🏅Awards:

Shrimanti has earned recognition for her academic and professional achievements. She won the 1st prize along with a cash prize of INR 10,000 in the Flash Talk Competition at the International Symposium on Nucleic Acids Research by NIPER Kolkata. Her excellence in Mathematics ISC 2019 earned her rank 1, while in WIZ National Spell Bee 2014-15, she secured rank 2 and was honored with a cash prize. She also achieved rank 47 in the State Level Grand Finale of WIZ National Spell Bee. These accomplishments highlight her commitment to academic excellence, public speaking, and leadership in scientific endeavors.

 

🔬Research Focus:

Shrimanti’s research primarily focuses on Medicinal Chemistry, specifically in areas like molecular docking, drug design, and pharmacology. She has worked on green synthesis of iron/iron oxide nanoparticles, novel antimicrobial agents, and molecular dynamics. Her ongoing work includes imidazole analogues with potential antimicrobial activity, and phytoconstituents docking studies targeting Parkinson’s disease. She utilizes advanced computational techniques such as HTVS, AutoDock, Schrodinger, and Desmond for structure-based drug design. Her aim is to contribute to the development of innovative pharmaceutical solutions for treating chronic diseases and improving human health.

Publication Top Notes:

  1. Fundamental approaches of drug discovery
  2.  Comparative Molecular Docking Studies of Selected Phytoconstituents on the Dopamine D3 Receptor (PDB ID: 3PBL) as Potential Anti-Parkinson’s Agents

 Ahmed Hassan Bakheit | Computational Chemistry | Excellence in Research

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Dr. Ahmed Hassan Bakheit | Computational Chemistry | Excellence in Research

Doctorate at  King Saud University, Saudi Arabia

Dr. Ahmed H. Bakheit is a distinguished researcher and educator specializing in analytical chemistry and pharmaceutical sciences. His academic journey includes earning a Ph.D. in Chemistry from Al-Neelain University, Sudan, where he conducted groundbreaking research on the interaction of anticancer drugs with serum albumin and DNA using advanced spectroscopic and molecular modeling techniques. Currently based at King Saud University, Saudi Arabia, he serves as a Researcher in the Department of Pharmaceutical Chemistry, focusing on pharmaceutical quality control, bioinformatics, and computational chemistry.

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Dr. Ahmed H. Bakheit is affiliated with the College of Pharmacy in Riyadh, Saudi Arabia. His research has garnered significant attention with 2,353 citations across 1,548 documents, resulting in an h-index of 29. His publications span various aspects of analytical chemistry and pharmaceutical sciences, contributing substantially to these fields. Dr. Bakheit’s ORCID profile provides additional details about his academic and research outputs.

Education

Dr. Bakheit completed his academic training at Al-Neelain University, Sudan. He obtained his Ph.D. in Analytical Chemistry in 2023, building upon earlier accomplishments with an M.Sc. in 2007 and a B.Sc. (Honors) in 2001, both in Analytical Chemistry. His educational background equipped him with comprehensive knowledge in spectroscopic methods, computational chemistry, and pharmaceutical analysis, laying a solid foundation for his research career.

Research Focus

Dr. Bakheit’s research interests encompass a broad spectrum within analytical chemistry and pharmaceutical sciences. He specializes in analytical method development, computational chemistry in drug discovery, spectroscopic investigation of drug-protein interactions, and pharmaceutical quality control. His work aims to advance understanding and application of analytical techniques, contributing to drug development and enhancing therapeutic efficacy.

Professional Journey

Dr. Bakheit’s professional journey began as a Teaching Assistant at Al-Neelain University, Sudan, where he gradually advanced to become a Lecturer before joining King Saud University in 2011 as a Researcher. Throughout his career, he has imparted knowledge in analytical chemistry and instrumental analysis to undergraduate and graduate students while making significant strides in research, publication, and academic leadership.

Honors & Awards

Dr. Bakheit has been recognized for his academic excellence and research contributions, receiving undergraduate prizes from Al-Neelain University and accolades from the Sudan Institute for Natural Sciences. These honors underscore his dedication to advancing scientific knowledge and fostering innovation in analytical chemistry and pharmaceutical sciences.

Publications Noted & Contributions

Dr. Bakheit has authored numerous influential publications in renowned journals such as Future Medicinal Chemistry, Molecules, and Crystals. His research contributions span critical areas including drug-protein interactions, computational chemistry, pharmaceutical quality control, and spectroscopic analysis. His publications are pivotal in advancing understanding and application of analytical techniques in pharmaceutical sciences.

Identification of Phytochemicals from Arabian Peninsula Medicinal Plants as Strong Binders to SARS-CoV-2 Proteases (3CL<sup>Pro</sup> and PL<sup>Pro</sup>) by Molecular Docking and Dynamic Simulation Studies

  • Published in Molecules, 2024
  • DOI: 10.3390/molecules29050998
  • Contributors: Saquib, Q.; Bakheit, A.H.; Ahmed, S.; Ansari, S.M.; Al-Salem, A.M.; Al-Khedhairy, A.A.

Ponatinib: A Comprehensive Drug Profile

  • Published in Profiles of Drug Substances, Excipients and Related Methodology, 2024
  • DOI: 10.1016/bs.podrm.2023.11.005
  • Contributors: Attwa, M.W.; Alkahtani, H.M.; El-Azab, A.S.; Abdel-Aziz, A.A.-M.; Abdelhameed, A.S.; Kadi, A.A.; Hassan, S.B.; Zeidan, D.W.; Bakheit, A.H.

Synthesis, Characterization, and Molecular Modeling of Novel 1,3,4-oxadiazole Derivatives of Mefenamic Acid

  • Published in Polish Journal of Chemical Technology, 2024
  • DOI: 10.2478/pjct-2024-0016
  • Contributors: Bhat, M.A.; Naglah, A.M.; Bakheit, A.H.; Al-Omar, M.A.

An Ultrafast UPLC–MS/MS Method for Characterizing the In Vitro Metabolic Stability of Acalabrutinib

  • Published in Molecules, 2023
  • DOI: 10.3390/molecules28207220
  • Contributors: Attwa, M.W.; Bakheit, A.H.; Abdelhameed, A.S.; Kadi, A.A.

Antiviral Activity of Some Benzo[g]quinazolines Against Coxsackievirus B4: Biological Screening and Docking Study

  • Published in Pharmacological Reports, 2023
  • DOI: 10.1007/s43440-023-00495-z
  • Contributors: Abuelizz, H.A.; Bakheit, A.H.; Marzouk, M.; El-Senousy, W.M.; Abdellatif, M.M.; Mostafa, G.A.E.; Saquib, Q.; Hassan, S.B.; Al-Salahi, R.

Research Timeline

Dr. Bakheit’s research career spans from his early academic roles as a Teaching Assistant and Lecturer at Al-Neelain University, Sudan, to his current position as a Researcher at King Saud University, Saudi Arabia. His timeline reflects continuous growth in research expertise and academic contributions in analytical chemistry and pharmaceutical sciences.

Collaborations and Projects

Dr. Bakheit actively collaborates with researchers nationally and internationally, engaging in interdisciplinary projects focused on drug development, spectroscopic analysis, and computational modeling. These collaborations enhance research outcomes and contribute to advancements in pharmaceutical sciences and analytical chemistry, addressing complex scientific challenges.

These paragraphs provide a detailed narrative of Dr. Ahmed H. Bakheit’s academic background, research impact, professional journey, and contributions to analytical chemistry and pharmaceutical sciences.