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

A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations by Md. Golam Mortuza, Md Abul Hasan Roni, Ajoy Kumer, Suvro Biswas, Md. Abu Saleh, Shirmin Islam, Samia Sadaf, Fahmida Akther

“…Furthermore, assessments of molecular electrostatic potential surface (MEPS), density functional theory (DFT), and absorption, distribution, metabolism, excretion, and toxicity (ADMET) were performed, and a few of them appeared to have potential as candidates for oral administration. Molecular dynamics simulations (MDS) with a time step of up to 100 ns were used to confirm that the three docked complexes were more stable. …”
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

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

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

Multi-stage structure-based virtual screening approach combining 3D pharmacophore, docking and molecular dynamic simulation towards the identification of potential selective PARP-1 inhibitors by Mahmoud A. El Hassab, Wagdy M. Eldehna, Ghaneya S. Hassan, Sahar M. Abou-Seri

Subjects: Get full text

Topological graphs: a review of some of our achievements and perspectives in physical chemistry and homogeneous catalysis by Bougueroua, Sana, Aboulfath, Ylène, Cimas, Alvaro, Hashemi, Ali,  Pidko, Evgeny A., Barth, Dominique, Gaigeot, Marie-Pierre

Subjects: Get full text

Residue-resolved insights into the stabilization of therapeutic proteins by excipients: A case study of two monoclonal antibodies with arginine and glutamate by Tobias M. Prass, Patrick Garidel, Lars V. Schäfer, Michaela Blech

Subjects: Get full text

Mathematical Modeling of Properties and Structures of Crystals: From Quantum Approach to Machine Learning by Grzegorz Matyszczak, Christopher Jasiak, Gabriela Rusinkiewicz, Kinga Domian, Michał Brzozowski, Krzysztof Krawczyk

Subjects: Get full text

Indirubin-3′-oxime as a dual-action agent: mitigating heat-induced male infertility in Drosophila melanogaster and inhibiting soluble epoxide hydrolase by Nguyen Viet Phong, Hyo-Sung Kim, Yan Zhao, Eunbyul Yeom, Seo Young Yang

Subjects: Get full text

Synergistic mixture of Parthenium hysterophorus L. extract and potassium iodide as a novel efficient composite inhibitor on steel corrosion in sulfuric acid by Hao Wu, Shuduan Deng, Dandan Shao, Gaofei Wei, Juan Xu, Xianghong Li

Subjects: Get full text

Effect of NH4+ on the hydrothermal formation of calcium sulfate hemihydrate whiskers from fluorogypsum by Jianping Zhu, Qilin Wang, Zuolin Wang, Haixia Liu, Huachun Yang, Surendra P. Shah, Yadong Bian

Subjects: Get full text

Methicillin-Resistant Staphylococcus aureus: Docking-Based Virtual Screening and Molecular Dynamics Simulations to Identify Potential Penicillin-Binding Protein 2a Inhibitors from Natural Flavonoids by Motahareh Masumi, Fatemeh Noormohammadi, Fatemeh Kianisaba, Fatemeh Nouri, Mohammad Taheri, Amir Taherkhani

“…The stability of docked poses associated with the top-ranked flavonoids was tested by performing molecular dynamics (MD) in 10 nanoseconds (ns) computer simulations. …”
Get full text

Molecular dynamics simulation dataset for xSiO2−yB2O3−(1−x−y)Na2O glassesMendeley Data by Michel Mama Toulou, Paul C.M. Fossati, Cindy L. Rountree

“…Another limitation is that existing experimental datasets do not regularly sample a large section of the phase diagram, which makes the determination of systematic trends difficult. Molecular dynamics (MD) simulations are an excellent tool to gather different structural, physical, thermodynamic and mechanical properties on the same glass sample. …”
Get full text

Density functional theory and molecular dynamics simulation-based bioprospection of Agathosma betulina essential oil metabolites against protein tyrosine phosphatase 1B for interventive antidiabetic therapy by Oluwaseye Adedirin, Rukayat A. Abdulsalam, Khadeejah O. Nasir-Naeem, Ayenitaju A. Oke, Akolade O. Jubril, Saheed Sabiu

“…This study bioprospects the antidiabetic potential of metabolites in Agathosma betulina (Buchu) essential oil through computational analysis of their ability to inhibit protein tyrosine phosphatase 1B (PTP1B), a therapeutic diabetes target. Molecular dynamic simulation, supported by DFT analysis, revealed that compounds linalylanthranilate (−20.18 kcal/mol) and γ-diosphenol (−16.49 kcal/mol) found in the oil exhibited stronger PTP1B inhibition than ursolic acid (−15.98 kcal/mol). …”
Get full text

Molecular investigation on active compounds in papaya leaves (Carica papaya Linn) as anti-malaria using network pharmacology, molecular docking, clustering-based analysis and molecular dynamics simulation by Arwansyah Arwansyah, Sitti Rahmawati, Siti Nuryanti, Yenni Yusuf, Hartono, Abdur Rahman Arif

Get full text

Improving the binding affinity of plastic degrading cutinase with polyethylene terephthalate (PET) and polyurethane (PU); an in-silico study by Deves Sabari V L, Gokulnath Rajmohan, Roshine S B, Srivaishnavi S, Kishore Nagasubramanian, Senthil Kumar G, Ponnusami Venkatachalam

Subjects: Get full text