Results 321 to 330 of about 452,634 (352)

Identification of SIRT3 modulating compounds in deep-sea fungi metabolites: Insights from molecular docking and MD simulations. [PDF]

PLoS One
Alanzi AR, Alhaidhal BA, Aloatibi RM.
europepmc   +1 more source

Combining kinetics and in silico approaches to evaluate bromhexine as an anti-pancreatic lipase agent for obesity management. [PDF]

Sci Rep
Gholami A, Minai-Tehrani D, Eriksson LA.
europepmc   +1 more source

Molecular mechanisms of arecoline-induced oral cancer: a network toxicology and molecular docking techniques integrated analysis. [PDF]

Discov Oncol
Leng L, Wang X, Wang H, Hu Y, Deng Y, Wang C.   +5 more
europepmc   +1 more source

Antimicrobial potential of Citrus australasica F. Muell. against methicillin-resistant Staphylococcus aureus supported by in silico analysis. [PDF]

Sci Rep
Mohamed EM, Elmaidomy AH, Farhan SM, Abou-Zied HA, Bedaiwi RI, Alsenani F, Rabeh MA, Abbas GM, Abdelmohsen UR, Zarka MA.   +9 more
europepmc   +1 more source

Targeted drug screening for autism based on Cav1.2 calcium ion channel. [PDF]

PLoS One
Liu C.
europepmc   +1 more source

Binding of biguanides to β-lactoglobulin: molecular-docking and molecular dynamics simulation studies

Chemical Papers, 2014
AbstractBiguanides are a class of drugs derived from biguanide and they are the most widely used drugs for diabetes mellitus or pre-diabetes treatment. An investigation of their interaction and a transport protein such as β-lactoglobulin (BLG) at atomic level could be a valuable factor in controlling their transport to biological sites.
Sahihi, Mehdi, Ghayeb, Yousef
openaire   +5 more sources

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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

Molecular Docking Simulations with ArgusLab

2019
Molecular docking is the major computational technique employed in the early stages of computer-aided drug discovery. The availability of free software to carry out docking simulations of protein-ligand systems has allowed for an increasing number of studies using this technique. Among the available free docking programs, we discuss the use of ArgusLab
Gabriela Bitencourt-Ferreira, Walter Filgueira de Azevedo   +1 more
openaire   +3 more sources

Web Services for Molecular Docking Simulations

2019
Docking process is one of the most significant activities for the analysis of protein-protein or protein-ligand complexes. These tools have become of unique importance when allocated in web services, collaborating scientifically with several areas of knowledge in an interdisciplinary way.
Nelson José Freitas da Silveira, Thiago C. Elias, Felipe Siconha Souza Pereira, Tiago Henrique   +3 more
openaire   +3 more sources