Field‐programmable gate array acceleration of the Tersoff potential in LAMMPS by Quan Deng, Qiang Liu

Subjects: Get full text

Chemical profiling, in-vitro and in silico α-glucosidase inhibition, antioxidant and antibacterial activities of Hypotrachyna cirrhata (Fr.) Hale ex Sipman by Deepa Karki, Anuraj Phunyal, Tika Ram Lamichhane, Asmita Rayamajhi, Asmita Sapkota, Hari Nyaupane, Suraj Shrestha, Achyut Adhikari

Subjects: Get full text

Modeling the thermal performance of hybrid paraffin-air nanostructure in a heat sink: Effect of atomic ratio of Al2O3 nanoparticles by Wed khalid Ghanim, Rassol Hamed Rasheed, Ahmed Shawqi Sadeq, Mohammad N. Fares, Soheil Salahshour, Rozbeh Sabetvand

Subjects: Get full text

Anisotropic shock response in oriented omnidirectional TATB supercells based on reactive molecular dynamics simulations by Guan-chen Dong, Jia-lu Guan, Ling-hua Tan, Jing Lv, Xiao-na Huang, Guang-cheng Yang

Subjects: Get full text

Dissolution Mechanism of YbOF in (LiF-CaF₂)_eut. Molten Salt by Linsheng Luo, Kailei Sun, Xu Wang

Subjects: Get full text

Study on the Adsorption Mechanism of Hydrophobic SiO2 Nanoparticles: A Molecular Dynamics Study by Runnan Zhou, Yuyuan Wang, Dong Zhang, Peng Ye, Jianguang Wei

Subjects: Get full text

Identification of Potential Selective PAK4 Inhibitors Through Shape and Protein Conformation Ensemble Screening and Electrostatic-Surface-Matching Optimization by Xiaoxuan Zhang, Meile Zhang, Yihao Li, Ping Deng

Subjects: Get full text

Modeling the effects of pressure and magnetic field on the phase change of sodium sulfate/magnesium chloride hexahydrate in nanochannels by Ali B.M. Ali, Rasha Abed Hussein, Narinderjit Singh Sawaran Singh, Soheil Salahshour, Mostafa Pirmoradian, S. Mohammad Sajadi, Abbas Deriszadeh

Subjects: Get full text

Development of a Neuroevolution Machine Learning Potential of Al-Cu-Li Alloys by Fei Chen, Han Wang, Yanan Jiang, Lihua Zhan, Youliang Yang

Subjects: Get full text

Application of the weighted histogram method for calculating the thermodynamic parameters of the formation of oligodeoxyribonucleotide duplexes by I. I. Yushin, V. M. Golyshev, D. V. Pyshnyi, A. A. Lomzov

Subjects: Get full text

In-silico study of E169G and F242K double mutations in leucine-rich repeats (LRR) polygalacturonase inhibiting protein (PGIP) of Gossypium barbadense and associated defense mechani... by Sneha Murmu, Mayank Rashmi, Dipak T. Nagrale, Tejasman Kour, Mahender Kumar Singh, Anurag Chaurasia, Santosh Kumar Behera, Raja Shankar, Rajiv Ranjan, Girish Kumar Jha, Shailesh P. Gawande, Neelakanth S. Hiremani, Y. G. Prasad, Sunil Kumar

Subjects: Get full text

Comparative Modeling and Molecular Dynamics Simulation of Substrate Binding in Human Fatty Acid Synthase: Enoyl Reductase and β-Ketoacyl Reductase Catalytic Domains by Arun John, Vetrivel Umashankar, Subramanian Krishnakumar, Perinkulam Ravi Deepa

Subjects: “…β-ketoacyl reductase molecular dynamics simulation…”
Get full text

Identification of Novel LCN2 Inhibitors Based on Construction of Pharmacophore Models and Screening of Marine Compound Libraries by Fragment Design by Ningying Zheng, Xuan Li, Nan Zhou, Lianxiang Luo

Subjects: Get full text

Effect of TiO2/SiO2 ratio on structure and properties of BaO–CaO–SiO2–TiO2–CaF2–Li2O–Na2O slag system by Hebin Jin, Shuyao Yang, Zhuo Chen, Xubin Zhang, Shengping He, Qiangqiang Wang

Subjects: Get full text

Conformational Dynamics of Mitochondrial Inorganic Pyrophosphatase hPPA2 and Its Changes Caused by Pathogenic Mutations by Ekaterina Bezpalaya, Svetlana Kurilova, Nataliya Vorobyeva, Elena Rodina

Subjects: Get full text

Cutting-edge Bioinformatics strategies for synthesizing Cyclotriazadisulfonamide (CADA) analogs in next-Generation HIV therapies by Jay Gabriel B. Larga, Wrynan T. Munabirul, Abu Tayab Moin, Md Maisum Sarwar Jyoti, Mst Sanjida Nasrin, Minhaz Abdullah Al Mueid, Abdul Ahad, Anwar Parvez, Mst Sabrina Yeasmin, Rupali M. Barhate, Rajesh B. Patil, Margel C. Bonifacio

Subjects: Get full text

Molecular Dynamic Investigation of Graphene Oxide Presence and Three Experimental Distribution Methods in Reinforced Epoxy-Based Nanocomposites by Mohsen Ghiasvand, Hamid Fazeli, Jafar Eskandari Jam, Abass Kebritchi

Subjects: Get full text

DockCADD: A streamlined in silico pipeline for the identification of potent ribosomal S6 Kinase 2 (RSK2) inhibitors by El Mehdi Karim, Meriem Khedraoui, Abdelkbir Errougui, Yasir S. Raouf, Abdelouahid Samadi, Samir Chtita

Subjects: Get full text

Identification of promising SARS-CoV-2 main protease inhibitor through molecular docking, dynamics simulation, and ADMET analysis by Ganesh Sharma, Neeraj Kumar, Chandra Shekhar Sharma, Taha Alqahtani, Yewulsew Kebede Tiruneh, Sharifa Sultana, Gabriel Vinícius Rolim Silva, Gabriela de Lima Menezes, Magdi E. A. Zaki, Jonas Ivan Nobre Oliveira

Subjects: Get full text

Discovering broad-spectrum inhibitors for SARS-CoV-2 variants: a cheminformatics and biophysical approach targeting the main protease by Safar M. Alqahtani

Subjects: Get full text