Results 281 to 290 of about 126,162 (305)

Towards understanding the interaction of β-lactoglobulin with capsaicin: Multi-spectroscopic, thermodynamic, molecular docking and molecular dynamics simulation approaches

Food Hydrocolloids, 2020
Fuchao Zhan, Wenya Xie, Xiao Zhu
exaly  

Novel simulation methods for flexible docking [PDF]

, 2001
The binding of small molecule ligands to large protein targets is central to numerous biological processes. The accurate prediction of the binding modes between the ligand and protein is of fundamental importance in modern structure-based drug design. This is commonly referred to as the docking problem and it has been addressed in this thesis using a ...
openaire  

Molecular docking and molecular dynamics simulation approach to screen natural compounds for inhibition of Xanthomonas oryzae pv. Oryzae by targeting peptide deformylase

Journal of Biomolecular Structure and Dynamics, 2021
Tushar Joshi, Tanuja Joshi, Subhash Chandra   +2 more
exaly  

Docking and Biomolecular Simulations on Computer Grids

2008
This article outlines the recent developments in the field of large-scale parallel computing applied to molecular simulations, also including some original, preliminary contributions of the authors. It is not meant to be an exhaustive review paper, but rather an introductive material aimed at narrowing the "cultural gap" between the developers and ...
Tantar, Alexandru-Adrian, Conilleau, Sébastien, Parent, Benjamin, Melab, Nouredine, Brillet, Lorraine, Roy, Sylvaine, Talbi, El-Ghazali, Horvath, Dragos   +7 more
openaire   +2 more sources

The Interaction of Polyphenol Flavonoids with β-lactoglobulin: Molecular Docking and Molecular Dynamics Simulation Studies

Journal of Macromolecular Science - Physics, 2012
Mehdi Sahihi
exaly  

Use of industrial robots for hardware-in-the-loop simulation of satellite rendezvous and docking

Acta Astronautica, 2012
Ou Ma, Angel Flores-Abad, Toralf Böge   +2 more
exaly  

Molecular dynamics simulation study and molecular docking descriptors in structure-based QSAR on acetylcholinesterase (AChE) inhibitors

SAR and QSAR in Environmental Research, 2013
Sajjad Gharaghani, T Khayamian
exaly  

Enhancement of anticancer activity and drug delivery of chitosan-curcumin nanoparticle via molecular docking and simulation analysis

Carbohydrate Polymers, 2018
Priya Yadav, Arghya Bandyopadhyay, Keka Sarkar   +2 more
exaly  

Structure prediction of transferrin receptor protein 1 (TfR1) by homology modelling, docking, and molecular dynamics simulation studies

Heliyon, 2020
Maha Ateeq Al-Refaei, Hani Mohammed Ali
exaly  

Molecular dynamics simulation and molecular docking studies of 1,4-Dihydropyridines as P-glycoprotein’s allosteric inhibitors

Journal of Biomolecular Structure and Dynamics, 2018
Omolbanin Shahraki, Farshid Zargari, Najmeh Edraki   +2 more
exaly