During recent years, major progress has been made in the understanding of the adsorption, pore condensation and hysteresis behavior of fluids in novel ordered nanoporous materials with well defined pore structure. This has led to major advances in the structural characterization by physical adsorption, also because of the development and availability of advanced theoretical procedures based on ...

Submit Manuscript | http://medcraveonline.com Abbreviations: DOPA: 3,4-Dihydroxy Phenylalanine; MAPs: Mussel Adhesive Proteins; QM: Quantum Mechanics; MM: Molecular Mechanics; PEG: Polyethylene Glycol; LAMBA: Light Activated Mussel-based Bio Adhesive; DFT: Density Functional Theory; EPR: Electron Paramagnetic Resonance; DCTA: DoubleCrosslinked Tissue Adhesives; UFF: Universal Force Field; ONIOM...

Understanding how ligands bind to G-protein coupled receptors (GPCRs) provides insights into a myriad of cell processes and is crucial for drug development. Here we extend a hybrid molecular mechanics/coarse-grained (MM/CG) approach applied previously to enzymes to GPCR/ligand complexes. The accuracy of this method for structural predictions is established by comparison with recent atomistic mo...

In this work, protein side chain (1)H chemical shifts are used as probes to detect and correct side-chain packing errors in protein's NMR structures through structural refinement. By applying the automated fragmentation quantum mechanics/molecular mechanics (AF-QM/MM) method for ab initio calculation of chemical shifts, incorrect side chain packing was detected in the NMR structures of the Pin1...