Toll-like receptor 4 pathway evolutionary trajectory and functional emergence by Shailya Verma, Ramanathan Sowdhamini, Ramanathan Sowdhamini, Ramanathan Sowdhamini

Subjects: Get full text

STRUCTURAL AND DYNAMIC PROPERTIES OF MUTANTS OF THE SOD1 PROTEIN ASSOCIATED WITH AMYOTROPHIC LATERAL SCLEROSIS by N. A. Alemasov, N. V. Ivanisenko, V. A. Ivanisenko

Subjects: Get full text

Designing cellulose based biochars for CO2 separation using molecular simulations by Behnoush Barzegar, Farzaneh Feyzi

Subjects: “…Reactive force field molecular dynamics…”
Get full text

Structural and in silico studies of 2-pyridyl-decorated 2-amino-1,3,5-triazine with a potency against SARS-CoV-2 proteins by Safin, Damir A.

Subjects: Get full text

A novel TGFBR2 mutation causes Loeys-Dietz syndrome in a Chinese infant: A case report by Xin Liu, Kaiqing Liu, Lifu Hu, Zixiao Liu, Xinhua Liu, Jiantao Wang

Subjects: Get full text

Biological evaluation and interaction mechanism of beta-site APP cleaving enzyme 1 inhibitory pentapeptide from egg albumin by Zhipeng Yu, Sijia Wu, Wenzhu Zhao, Long Ding, David Shiuan, Fuping Zheng, Jianrong Li, Jingbo Liu

Subjects: Get full text

Structural requirements and interaction mechanisms of ACE inhibitory peptides: molecular simulation and thermodynamics studies on LAPYK and its modified peptides by Biying Zhang, Jingbo Liu, Hedi Wen, Feng Jiang, Erlei Wang, Ting Zhang

Subjects: Get full text

A novel cost-effective heterostructured Fe-based medium-entropy alloy with high cryogenic strength and ductility by Hongyan Wang, Qiuyu Gao, Zhimin Yang, Chongxun Fang, Yongfu Cai, Juqiang Zhang, Xin Zhao, Ran Wei

Subjects: Get full text

Development of a novel multi-epitope subunit mRNA vaccine candidate to combat Acinetobacter baumannii by Shiyang Ma, Fei Zhu, Peipei Zhang, Yizhong Xu, Ziyou Zhou, Hang Yang, Caixia Tan, Jie Chen, Pinhua Pan

Subjects: Get full text

STUDY OF THE THERMAL STABILITY OF BARNASE PROTEIN MUTANTS WITH MOLKERN SOFTWARE by E. S. Fomin, N. A. Alemasov

Subjects: Get full text

Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software by Ximeng Zhu, Yongchun Wei, Xiaogang Liu

Subjects: Get full text

Lucidin from <i>Rubia cordifolia</i> Outperforms FDA-Approved Lapatinib as a Potential Multitargeted Candidate for Breast Cancer Signalling Proteins by Akram Ahmed Aloqbi, Hadil Alahdal, Amany I. Alqosaibi, Mashael M. Alnamshan, Ibtesam S. Al-Dhuayan, Ahood A. Al-Eidan, Hind A. S. Alzahrani, Nouf K. ALaqeel, Fatmah Hazza Alsharif, Abeer Al Tuwaijri

Subjects: Get full text

Efficient adsorption of ofloxacin in a novel nanocomposite formed by nano-hexagonal boron nitride fused with zeolite imidazolite skeleton-8: Experimental and molecular dynamics simulation studies by Zefang Huang, Yuankai Hong, Yiqun Cui, Huiying Guo, Yan Long, Jinshao Ye

Subjects: Get full text

Extracellular domain of TREM2 possess two distinct ligand recognition sites: Insights from machine-learning guided docking and all-atoms molecular dynamics simulations by Sarbani Mishra, Preety Sthutika Swain, Sanghamitra Pati, Budheswar Dehury

“…Herein, we undertook a systematic investigation for exploring the mode of ligand recognition in immunoglobulin-like ectodomain by employing both knowledge-based and machine-learning guided molecular docking approach followed by the state-of-the-art all atoms molecular dynamics (MD) simulations. Besides the known binding site formed by complementarity-determining regions (CDR) 1 and CDR2 loops, which enables the binding of different anionic ligands, our study identifies the presence of second binding site formed by β-strands towards the C-terminal end. …”
Get full text

Thermodynamics of Liquid Uranium from Atomistic and Ab Initio Modeling by Alexander Landa, Per Söderlind, John Roehling, Joseph T. McKeown

Subjects: Get full text

Modeling the influence of external heat flux on thermal characteristics of the silica aerogel/paraffin in a cylindrical atomic duct by Lishan Geng, Ali B.M. Ali, Shahram Babadoust, Anjan Kumar, Barno Abdullaeva, Rasha Abed Hussein, Soheil Salahshour, Sh Esmaeili

Subjects: Get full text

Evaluation and mechanism investigations of titanium-fire inclusiveness in aeroengine compressor by MI Guangbao, SUN Ruochen, QIU Yuehai, DONG Fuli

Subjects: Get full text

A Theoretical Study on the Efficacy and Mechanism of Combined YAP-1 and PARP-1 Inhibitors in the Treatment of Glioblastoma Multiforme Using Peruvian Maca <i>Lepidium meyenii</i> by Albert Gabriel Turpo-Peqqueña, Sebastian Luna-Prado, Renato Javier Valencia-Arce, Fabio Leonardo Del-Carpio-Carrazco, Badhin Gómez

Subjects: Get full text

Mining versatile feruloyl esterases: phylogenetic classification, structural features, and deep learning model by Liang Guo, Yuxin Dong, Deyong Zhang, Xinrong Pan, Xinjie Jin, Xinyu Yan, Yin Lu

Subjects: Get full text

Experimental investigation and molecular simulation of the damage process of alkali-activated slag at high temperatures by Zhongzhe Zhang, Hua Yin, Yongsheng Ji, Yanpeng Zhao, Mingming Ma

Subjects: Get full text