Results 311 to 320 of about 449,170 (361)

Enhancing aptamer selection in alzheimer's disease: integrating structure prediction and molecular dynamics simulations. [PDF]

Sci Rep
Lohnes BJ, Goff AJ, Hartwig UF, Poddar NK.   +3 more
europepmc   +1 more source

Pharmacokinetic, toxicological, and molecular interaction assessment of ginger-derived phenolics for SARS-CoV-2 main protease Inhibition. [PDF]

Sci Rep
Yoosefian M, Esmaeili A, Abass KS.
europepmc   +1 more source

Potential mechanism of 25R-inokosterone in the treatment of osteoporosis: Based on bioinformatics and molecular dynamics model. [PDF]

Medicine (Baltimore)
Tan J, Huo L, Hu M, Xu Y, Liu W, Wang G, Fu E, Liu J.   +7 more
europepmc   +1 more source

Understanding the action of bamocaftor as a potential drug candidate against Cystic Fibrosis Transmembrane Regulator protein: A computational approach. [PDF]

PLoS One
Patel N, Sarkar S, V M BM, Kashyap I, Thiruselvam P, Sundararajan V, Lulu Sudhakaran S.   +6 more
europepmc   +1 more source

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3D-QSAR, molecular docking, simulation dynamic and ADMET studies on new quinolines derivatives against colorectal carcinoma activity

Journal of Biomolecular Structure and Dynamics, 2023
Cancer is the uncontrolled spread of abnormal cells that results in abnormal tissue growth in the affected organ. One of the most important organs is exposed to the growth of colon cancer cells, which start in the large intestine (colon) or the rectum ...
R. El-mernissi, A. Khaldan, Soukaina Bouamrane, H. M. Rehman, M. Alaqarbeh, M. A. Ajana, T. Lakhlıfı, M. Bouachrine   +7 more
semanticscholar   +1 more source

Simulation of STAT and HP1 interaction by molecular docking

Cellular Signalling, 2023
Heterochromatin Protein 1 (HP1) is a major component of heterochromatin. Multiple proteins have been shown to interact with HP1 with the HP1-binding motif PxVxL/I, thereby affecting heterochromatin stability. The HP1-interacting proteins include the signal transducer and activator of transcription (STAT) protein, which can be regulated by ...
Kangxin, Xu, Jinghong, Li, Willis X, Li
openaire   +2 more sources

Molecular dynamics simulation of the docking of substrates to proteins

Proteins: Structure, Function, and Bioinformatics, 1994
AbstractA simple method is described to perform docking of subtrates to proteins or probes to receptor molecules by a modification of molecular dynamics simulations. The method consists of a separation of the center‐of‐mass motion of the substrate from its internal and rotational motions, and a separate coupling to different thermal baths for both ...
Hjc Berendsen, Danilo Roccatano, A Dinola   +2 more
openaire   +4 more sources

Theoretical study on endocrine disrupting effects of polychlorinated dibenzo‐p‐dioxins using molecular docking simulation

Journal of Applied Toxicology, 2020
Polychlorinated dibenzo‐p‐dioxins (PCDDs) are hypothesized to exert their toxic effects in wildlife and humans via endocrine disruption. However, very scanty information is available on the underlying molecular interactions that trigger this disruption ...
L. K. Akinola, A. Uzairu, Gideon Adamu Shallangwa, S. Abechi   +3 more
semanticscholar   +1 more source

Identification and Molecular Mechanism of Novel Immunomodulatory Peptides from Gelatin Hydrolysates: Molecular Docking, Dynamic Simulation, and Cell Experiments.

Journal of Agricultural and Food Chemistry, 2023
The purpose of this study was to identify donkey-hide gelatin-derived immunomodulatory peptides targeting Toll-like receptor 4-myeloid differentiation 2 (TLR4-MD2) and elucidate their binding modes using physicochemical property prediction, molecular ...
Zhipeng Yu, Yingxue Wang, David Shuian, Jingbo Liu, Wenzhu Zhao   +4 more
semanticscholar   +1 more source

Potential Leads from Liquorice against SARS-CoV-2 Main Protease using Molecular Docking Simulation Studies.

Combinatorial chemistry & high throughput screening, 2020
AIM AND OBJECTIVE At present, the world is facing a global pandemic threat of SARS-CoV-2 or COVID-19 and till date, there are no clinically approved vaccines or antiviral drugs available for the treatment of coronavirus infections.
S. Sinha, S. Prasad, M. Islam, S. Chaudhary, Shashikant Singh, Anshul Shakya   +5 more
semanticscholar   +1 more source