Sökresultat - "molecular dynamic simulation"

Interaction of Tau with G-Protein-Coupled Purinergic P2Y12 Receptor by Molecular Docking and Molecular Dynamic Simulation

Chidambaram, Hariharakrishnan^{Aff3, Aff4}, Desale, Smita Eknath^{Aff3, Aff4}, Chinnathambi, Subashchandrabose^{Aff3, Aff4, Aff5}

Smet-Nocca, Caroline^Aff2, Walker, John M.^Aff1

Quad-Nanopore Array Enables High-Resolution Identification of Four Single-Stranded DNA Homopolymers

Hu, Rui^aff1, Zhang, Zhen^aff2, Tian, Lifeng^aff3, Wei, Guanghao^aff1, Wang, Zhan^aff1, Wanunu, Meni^{aff6, aff7}, Si, Wei^aff2, Zhao, Qing^{aff1, aff4, aff5}

Positively Charged Nanoplastics Destruct the Structure of the PCK1 Enzyme, Promote the Aerobic Gycolysis Pathway, and Induce Hepatic Tumor Risks

Wang, Yudi^{aff1, aff2}, Cong, Jiaoyue^aff1, Kong, Xiaoyan^aff1, Zhang, Changqing^aff3, Wang, Jing^aff1, Wang, Lei^aff2, Duan, Zhenghua^aff1

Effect of a SARS-CoV‑2 Protein Fragment on the Amyloidogenic Propensity of Human Islet Amyloid Polypeptide

Bilog, Marvin^{aff1, aff2}, Cersosimo, Jennifer^{aff1, aff2}, Vigil, Iliana^aff2, Desamero, Ruel Z. B.^{aff1, aff2}, Profit, Adam A.^{aff1, aff2}

Sputtering of Ionic Water Clusters at the Ar+ Ion Bombardment

Otabaeva, Kamola, Kutliev, Uchkun O., Sabirov, Obid I., Rakhmanov, Aljon I.

2024 IEEE 25th International Conference of Young Professionals in Electron Devices and Materials (EDM)

Exploring Nanoscale Heat Transfer: Non-Equilibrium Molecular Dynamics Simulation of Effective Thermal Conductivity in Silicon Nanofilms

Sukhanevych, Oleksandra, Sukhanevych, Roman, Gilchuk, Andrii

2024 IEEE 42nd International Conference on Electronics and Nanotechnology (ELNANO)

Revealing the mechanism of significant enhancement in interfacial thermal transport in silicon-based ceramic crystalline/amorphous matrix composite phase change materials: Revealing the mechanism of significant enhancement in interfacial thermal transport

Li, Ling-Yue^Aff1, Qiu, Lin^{Aff1, IDs12598025033012_cor1}, Cao, Ning, Xu, Lei, Yang, Li-Zhong, Lin, Jie^{Aff2, IDs12598025033012_cor2}, Feng, Yan-Hui^{Aff1, IDs12598025033012_cor3}

Molecular modelling and docking of cloned pectin lyases from Fusarium species

Yadav, Kanchan, Patel, Kavita, Varghese, Mohan, Mani, Ashutosh, Yadav, Sangeeta, Yadav, Dinesh^{Aff1, IDs11756025019156_cor1}

Discovery of Galangin Derivatives as a Potential T-cell Leukemia Virus 1 Protease Inhibitor Through Chemoinformatics Approaches

Akash, Shopnil^{Aff1, IDs1201302401618w_cor1}, Sultana, Sharifa, Islam, Mirza Nafeul, Or Rashid, Md. Harun, Oduselu, Gbolahan Oladipupo, Kaouche, Farah Chafika, Sindi, Emad Rashad, de Farias Morais, Gabriel Christian, Al-Dies, Al-Anood M., Oliveira, Jonas Ivan Nobre

Natural product-derived ALK inhibitors for treating ALK-driven lung cancers: an in silico study

Alshammari, Saud O.^{Aff1, IDs11030024109532_cor1}, Alshammari, Qamar A.^{Aff2, Aff3}

Inotuzumab therapy resulted in molecular remission of relapsed/resistant B-cell acute lymphoblastic leukemia with BCR::ABL1 Lys404Glu mutation

Lewandowski, Krzysztof^{Aff1, IDs0027702506385z_cor1}, Janicki, Maciej^{Aff2, IDs0027702506385z_cor2}, Barańska, Marta, Kanduła, Zuzanna, Godziewska, Katarzyna, Kiernicka-Parulska, Jolanta, Ludwików, Agnieszka, Loch, Joanna I.

In-silico Insights into Some Novel Quinoline Derivatives: Docking, Simulation and ADME/Pharmacokinetic Prediction as Anti-tubercular Agents

Joshi, Sapna, Kumar, Rajnish, Shaikh, Alisha, Yadav, Rakesh^{Aff3, IDs4225002501251x_cor1}

Indole-Pyridine Carbonitriles as Potential Anti-diabetic Agents: A Computational Study Using 3D-QSAR, Molecular Docking, ADME-Tox and Molecular Dynamics Simulations

Naanaai, Lhoucine^{Aff1, IDs4225002501244w_cor1}, Ouabane, Mohamed, El Aissouq, Abdellah, Guendouzi, Abdelkrim, Zaitan, Hicham, Bouachrine, Mohammed, Khalil, Fouad

Interaction of 1-hexyl-3 methylimidazolium bromide ionic liquid with methylparaben drug in aqueous solution: conductometric and molecular dynamics studies

Gilandooz, Roghayeh Darvishi, Ghalami-Choobar, Bahram^{Aff1, IDs11696025039464_cor1}, Mashatooki, Mohaddeseh Habibzadeh

Derivatization and Anti-Butyrylcholinesterase Activity of Coumarinolignans: Experimental and Computational Approaches

Okpala, Ejike Onwudiegwu^{Aff1, IDs4225002501209z_cor1}, Yeye, Oloruntoba Emmanuel, Ogunlakin, Akingbolabo Daniel^{Aff3, IDs4225002501209z_cor2}, Eneogwe, Godfrey Okechukwu, Gyebi, Gideon Ampoma, Ojo, Oluwafemi Adeleke, Odeja, Oluwakayode Olubunmi, Ibok, Michael Gabriel, Ajiboye, Clement Odunayo, Onocha, Patricia Akpomedaye, Lateef, Mehreen, Ali, Muhammad Shaiq

Integrating LC–MS/MS and In Silico Methods to Uncover Bioactive Compounds with Lipase Inhibitory Potential in the Antarctic Moss Warnstorfia fontinaliopsis

Yamaguchi, Hirotake^{Aff1, Aff2}, Yamada, Ryoichi^{Aff1, Aff2}, Lama, Kristina^{Aff1, Aff2}, Youn, Ui Joung, Lee, Jun Hyuck, Oh, Tae-Jin^{Aff1, Aff2, Aff4, Aff5, IDs12010024051393_cor1}

Suppressing Mycobacterium tuberculosis virulence and drug resistance by targeting Eis protein through computational drug discovery

Kumar, Geethu S., Sahoo, Amaresh Kumar, Ranjan, Nishant, Dwivedi, Vivek Dhar^{Aff4, Aff5, IDs11030024109461_cor1}, Agrawal, Sharad^{Aff1, IDs11030024109461_cor2}

FDI-6 inhibits VEGF-B expression in metastatic breast cancer: a combined in vitro and in silico study

Duzgun, Zekeriya^{Aff1, IDs1103002410891z_cor1}, Korkmaz, Funda Demirtaş, Akgün, Egemen

An in silico approach to identify novel and potential Akt1 (protein kinase B-alpha) inhibitors as anticancer drugs

Etikyala, Umadevi, Reddyrajula, Rajkumar, Vani, T., Kuchana, Vinutha, Dalimba, Udayakumar, Manga, Vijjulatha^{Aff1, IDs11030024108879_cor1}

Mechanistic Insight into the Superior Catalytic Activity of Au/Co3O4 Interface in Glucose Sensors

Xie, Yun^aff1, Xia, Guang-Jie^{aff2, aff3}, Gong, Wei-Ping^aff1, Zhu, Fang-Long^aff1, Zhao, Zhen-Ting^aff1, Wang, Yang-Gang^aff3