Mr. Wenjie Du, Computational Chemistry, Best Researcher Award

Mr. Wenjie Du, Computational Chemistry, Best Researcher Award

Mr. Wenjie Du, University of Science and Technology of China, China

Professional Profile

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🎓Educational Background

Wenjie Du pursued his Bachelor’s Degree at Northeastern University in the School of Metallurgy and Environmental Science from 2014 to 2018, where he was mentored by Mei Wang. Following this, he completed his Master’s Degree in Applied Chemistry at the University of Science and Technology of China (USTC) from 2018 to 2021 under the guidance of Wenwei Li. Currently, he is working towards his Ph.D. in Software Engineering at USTC, with Yang Wang as his advisor, a journey he embarked on from 2021 to 2023.

🏆Awards 

Throughout his academic career, Wenjie has received several prestigious accolades. He was honored with the GuSu Outstanding Scholarship in 2021 from the Suzhou Laboratory. Additionally, he was awarded the Shenzhen Stock Exchange Scholarship twice, first in 2022 and again in 2023, from USTC. In 2023, he also received the Tang Xiaoyan Scholarship from Peking University and the esteemed Chinese Academy of Sciences President’s Scholarship.

🔍Research Scope 

Wenjie’s research focuses on Knowledge and Data-Driven AI for Science, exploring several significant areas:

AI for Environmental Science:
His work includes predicting water and air quality, conducting carbon emission calculations, and performing pollution source tracing analysis to improve environmental outcomes.

AI for Chemistry:
He investigates methods for distinguishing between conformational isomers and chiral molecules, predicting molecular properties, and conducting spectral analysis to enhance chemical understanding.

AI for Materials:
Wenjie is involved in catalyst design, specifically in metal ratio control and analysis. He also studies the impact of solvent effects on material adsorption processes to predict properties effectively.

Publications Top Noted📝

Spatiotemporal pattern of greenhouse gas emissions in China’s wastewater sector and pathways towards carbon neutrality

Authors: Wen-Jie Du, Jia-Yuan Lu, Yi-Rong Hu, Juanxiu Xiao, Cheng Yang, Jie Wu, Baocheng Huang, Shuo Cui, Yang Wang, Wen-Wei Li
Journal: Nature Water
Year: 2023

Deciphering urban traffic impacts on air quality by deep learning and emission inventory

Authors: Wenjie Du, Lianliang Chen, Haoran Wang, Ziyang Shan, Zhengyang Zhou, Wenwei Li, Yang Wang
Journal: Journal of Environmental Sciences
Year: 2023

Chemistry-informed molecular graph as reaction descriptor for machine-learned retrosynthesis planning

Authors: Baicheng Zhang, Xiaolong Zhang, Wenjie Du, Zhaokun Song, Guozhen Zhang, Guoqing Zhang, Yang Wang, Xin Chen, Jun Jiang, Yi Luo
Journal: Proceedings of the National Academy of Sciences
Year: 2022

Moltc: Towards molecular relational modeling in language models

Authors: Junfeng Fang, Shuai Zhang, Chang Wu, Zhengyi Yang, Zhiyuan Liu, Sihang Li, Kun Wang, Wenjie Du, Xiang Wang
Journal: arXiv preprint arXiv:2402.03781
Year:  2024

Source identification and prediction of nitrogen and phosphorus pollution of Lake Taihu by an ensemble machine learning technique

Authors: Yirong Hu, Wenjie Du, Cheng Yang, Yang Wang, Tianyin Huang, Xiaoyi Xu, Wenwei Li
Journal: Frontiers of Environmental Science & Engineering
Year: 2023

Dr. mourad aloui, Computational Chemistry, Best Researcher Award

Dr. mourad aloui, Computational Chemistry, Best Researcher Award

Doctorate at Université Sidi Mohamed Ben Abdellah, Morocco

Professional Profile

Scopus

🎓Academic and Professional Journey 

PhD in Physical Chemistry and Computational Chemistry
Sidi Mohamed Ben Abdellah University, Fez – January 2020 – Present
Mourad is currently pursuing a PhD, focusing on Molecular Modeling of Anticancer Biomarkers under the supervision of Menana Elhalaoui. His research delves into key areas such as QSAR, molecular docking, and molecular dynamics, with the aim of designing selective survivin inhibitors using the hydroxyquinoline scaffold MX-106. This innovative work makes significant contributions to the fields of cancer research and biomarkers .

Master in Analytical Chemistry and Environment
Sidi Mohamed Ben Abdellah University, Fez – September 2017 – July 2019
Mourad earned his Master’s degree with a thesis exploring the inhibitory power of a benzodiazepine derivative against the corrosion of mild steel in 1M HCl. His remarkable research earned him the honor of Very Good . This project combined his expertise in analytical chemistry with an emphasis on environmental protection, addressing critical challenges in corrosion control.

Bachelor’s Degree in Analytical Chemistry
Sidi Mohamed Ben Abdellah University, Fez – September 2012 – June 2016
Mourad completed his Bachelor’s degree with Good honors, strengthening his foundation in analytical techniques and the practical application of chemistry. His undergraduate studies provided him with essential skills in quantitative analysis and chemical experimentation .

💼Professional Experience 

Professor of Physics and Chemistry
2015-2024 (9 years)
Mourad has devoted nearly a decade to teaching physics and chemistry within the Ministry of National Education. His passion for education and his commitment to developing students’ understanding of the sciences have been key to shaping the next generation of scientific minds .

Internships and Research

January-July 2019: Mourad undertook a 7-month internship at the Regional Center for Education and Training Professions in Fez, specializing in physics chemistry.

March-June 2019: He completed his Master 2 research internship at the Materials Engineering, Modeling, and Environment Laboratory (LIMME), where he worked on materials research.

Over the years, Mourad gained valuable experience through internships at Lesaffre Maroc Company, Société des Artisans Dinandiers de Fez (SADF), and SICOPA in quality control. These roles broadened his expertise in industrial chemistry and quality management.

👨‍🏫Teaching and Supervision Experience

Mourad has accumulated over 300 hours of hands-on experience assisting in practical work sessions with both undergraduate and master’s students. His ability to guide students through complex concepts in chemistry has been invaluable in their academic journey. In addition, he actively participated in exam supervision during the 2022-2023 fall session, ensuring a smooth and fair process for all students 📝.

💻Skills and Competencies 

Mourad possesses a strong command of Windows, MS Office, and advanced scientific software including Matlab, Minitab, RStudio, GausView, ChemBioDraw, autodock vina, and xlstat. His proficiency in these tools allows him to excel in computational chemistry and data analysis, making him highly skilled in conducting chemical simulations and evaluating ADMET properties 🖥️. His technical expertise is essential for tackling complex research problems in drug design and molecular modeling .

Publications Top Noted📝

Design of novel potent selective survivin inhibitors using 2D-QSAR modeling, molecular docking, molecular dynamics, and ADMET properties of new MX-106 hydroxyquinoline scaffold derivatives

Authors: Aloui, M., El Fadili, M., Mujwar, S., Zarougui, S., Elhallaoui, M.
Journal: Heliyon
Year: 2024

QSAR modelling, molecular docking, molecular dynamic and ADMET prediction of pyrrolopyrimidine derivatives as novel Bruton’s tyrosine kinase (BTK) inhibitors

Authors: Aloui, M., Er-rajy, M., Imtara, H., Tarayrah, M., Menana, E.
Journal: Saudi Pharmaceutical Journal
Year: 2024

QSAR, DFT studies, docking molecular and simulation dynamic molecular of 2-styrylquinoline derivatives through their anticancer activity

Authors: Zarougui, S., Er-rajy, M., Faris, A., Aloui, M., Elhallaoui, M.
Journal: Journal of Saudi Chemical Society
Year: 2023