Wilton, David
GABA(B) receptorcomputer simulationmolecular dockingmolecular dynamicsNeurophysiology -doi:10.1007/s11062-017-9651-9Naumenko, A. M.Shapoval, L. M.Nyporko, A. Yu.Voiteshenko, I. S.Tsymbalyuk, O. V.Sagach, V. F.Davydovska, T. L.
Computer simulation of an integrated docking system demonstrates accomplishment of the soft docking requirement and these results verify the practical feasibility ... CCJ Ho,NH Mcclamroch - University of Michigan 被引量: 101发表: 1992年 docking - security system for a portable computer systems The...
Here, we have used a recently developed homology model of hERG to conduct molecular docking experiments with a series of channel blockers, followed by molecular dynamics simulations of the complexes and evaluation of binding free energies with the linear interaction energy method. The calculations ...
In the present study simulation methods are applied to investigate butene isomer selectivity in 55 zeolite structures, and to rank the predicted performance of potential zeolite catalysts. The method used is based on a blend of Monte Carlo and molecular dynamics with energy minimization procedures. Th...
Molecular docking is a simulation used in structure-based rational drug design to discover proper conformations of small-molecule ligands and to evaluate the strength of the interaction between binary complexes, which typically involves a receptor target and one chemical compound [6, 8, 11]. The ...
2. Simulations of phospholipids 3. Simulations of peptides, small proteins, and viral proton channels 4. Bacteriorhodopsin and G-protein-coupled receptors 5. Aquaglyceroporins 6. Ion channels 7. Computer simulation of ATPases 8. Outer membrane proteins 9. Conclusions Acknowledgments ReferencesShow fu...
Density function theory (DFT) simulation of the dimer of NaS could gain the minimum energy conformation, and the study of the molecular mechanics at high level on the trimer was carried out to obtain the stable conformation of lower energy. The difference between the dominant conformation...
Docking was conducted to check the binding energy of the designed peptide vaccine with the human immune receptors, namely TLR2 and TLR4. Our designed vaccine showed stable interactions with the HLA molecules, as verified through normal mode and MD simulation analysis. The immune simulation results ...
Moreover, we also review the contribution of computational methods to the field of ligand binding and unbinding pathways of ion channels. Finally, we propose future developments for the field. 展开 关键词: Ion channel Drug design Drug discovery Molecular dynamic simulation Allosteric site ...