Publication date: December 2023
Source: Computational Biology and Chemistry, Volume 107
Author(s): Ahmad Hassan, Muhammad Adnan Iqbal, Haq Nawaz Bhatti, Muhammad Shahid
HADEG: A curated hydrocarbon aerobic degradation enzymes and genes database
Publication date: December 2023
Source: Computational Biology and Chemistry, Volume 107
Author(s): Jorge Rojas-Vargas, Hugo G. Castelán-Sánchez, Liliana Pardo-López
A bioinformatic analysis: Previous allergen exposure may support anti- SARS-CoV-2 immune response
Publication date: December 2023
Source: Computational Biology and Chemistry, Volume 107
Author(s): Isıl Kutluturk Karagöz, Mucahit Kaya, René Rückert, Nazli Bozman, Vildan Kaya, Halim Bayram, Mustafa Yıldırım
Phytochemical profiling, human insulin stability and alpha glucosidase inhibition of <em>Gymnema latifolium</em> leaves aqueous extract: Exploring through experimental and <em>in silico</em> approach
Publication date: December 2023
Source: Computational Biology and Chemistry, Volume 107
Author(s): Shahanaj Ismail, Tajalli Ilm Chandel, Jaganathan Ramakrishnan, Rizwan Hasan Khan, Kumaradhas Poomani, Natarajan Devarajan
Harnessing the druggability at orthosteric and allosteric sites of PD-1 for small molecule discovery by an integrated in silico pipeline
Publication date: December 2023
Source: Computational Biology and Chemistry, Volume 107
Author(s): Lovika Mittal, Rajiv K. Tonk, Amit Awasthi, Shailendra Asthana
First-Principles Calculations to Investigate Effect of Pressure on Physical Properties of LiNbO<sub>3</sub> Perovskite for Photocatalytic Application
Publication date: Available online 6 October 2023
Source: Computational and Theoretical Chemistry
Author(s): Shakeel Ahmad, Jalil Ur Rehman, Muhammad Usman, Syed Mansoor Ali, Mubasher Ali
The Adsorption of Sulfur Mustard Chemical Warfare Agent on the Ga<sub>12</sub>N<sub>12</sub> and Ca<sub>12</sub>O<sub>12</sub> nanocages; A systematic DFT study
Publication date: Available online 7 October 2023
Source: Computational and Theoretical Chemistry
Author(s): Hamidreza Jouypazadeh, Hossein Farrokhpour, Esmail Vessally
Interaction of carbon nanotube with anti-cancer drugs Busulfan and Mercaptopurine: A DFT study
Publication date: Available online 7 October 2023
Source: Computational and Theoretical Chemistry
Author(s): Md. Abdul Majid Mia, Tapas Debnath
DFT study of <em>n</em>-modified graphene-loaded monometallic cobalt for acetylene hydrochlorination reaction
Publication date: Available online 11 October 2023
Source: Computational and Theoretical Chemistry
Author(s): Mingxian Ning, Xunchao Zhang, Lihua Kang, Mingyuan Zhu
Trifluoromethyl Anion: Generation, Stability, and S<sub>N</sub>Ar Reactivity in Crown Ether Complex Analyzed by Theoretical Calculations
Publication date: Available online 12 October 2023
Source: Computational and Theoretical Chemistry
Author(s): Gabryelle C. Marçal, Josefredo R. Pliego Jr.