Results 271 to 280 of about 3,160,114 (308)
Some of the next articles are maybe not open access.
Distance-constrained molecular docking by simulated annealing
"Protein Engineering, Design and Selection", 1990An optimized method based on the principle of simulated annealing is presented for determining the relative position and orientation of interacting molecules. The spatial relationships of these molecules are described by intermolecular distance constraints between specific pairs of atoms, such as found in hydrogen bonds or from experimentally ...
openaire +2 more sources
Protein Ligand Docking Using Simulated Jumping
2016Molecular docking is an essential topic of study as it is crucial in numerous biological processes such as signal transduction and gene expression. Computational efforts to predict ligand docking is preferable to costly x-ray crystallography and Nuclear Magnetic Resonance (NMR) yet technology today remains incompetent in exploring vast search spaces ...
Sally Chen Woon Peh, Jer Lang Hong
openaire +1 more source
Simulating molecular docking with haptics. [PDF]
, 2015 Intermolecular binding underlies various metabolic and regulatory processes of the cell, and the therapeutic and pharmacological properties of drugs. Molecular docking systems model and simulate these interactions in silico and allow the study of the binding process.
openaire +1 more source
Simulation for PI-Hub Cross-Docking Robustness
2018Cross-docking is a logistics process which consists in receiving goods through unloading docks and then transferring them to the outgoing docks with almost no storage in between. A new concept named Physical Internet is applied to logistics based on the metaphor of the digital internet to improve the flexibility and synchronization of logistics systems.
Tarik Chargui +3 more
openaire +1 more source
Simulations of docking C60 in β-Cyclodextrin
Journal of Molecular Liquids, 2011Abstract We simulated the docking of the fullerene C 60 in β-Cyclodextrin using two models. We considered in this study complexes formed by 1:1 and 1:2 guest–host stoichiometries in vacuum and aqueous phase. We investigated three orientations for β - CDs in 1:2 complexes, Head to Head (HH), Head to Tail (HT) and Tail to Tail (TT).
Lynda Seridi, Ahmed Boufelfel
openaire +1 more source
Molecular Dynamics Simulations in Protein–Protein Docking
Concerted interactions between all the cell components form the basis of biological processes. Protein-protein interactions (PPIs) constitute a tremendous part of this interaction network. Deeper insight into PPIs can help us better understand numerous diseases and lead to the development of new diagnostic and therapeutic strategies.Dominika, Cieślak +2 more
openaire +2 more sources
Benzothiadiazoles as DNA intercalators: Docking and simulation
International Journal of Quantum Chemistry, 2012AbstractSome organic dyes, derivatives of the 4‐(arylethynyl)‐7‐(4‐methoxyphenyl)‐2,1,3‐benzothiadiazoles (BTDs) bind strongly to double stranded DNA, exhibiting a strong increase in the fluorescence intensity. Due to this property, they were proposed as very sensitive probes for DNA detection and quantification.
openaire +1 more source