Biomacromolecular

Puskas, J.E. Biomacromolecular engineering Design, S3mthesis and characterization. One-pot synthesis of block copolymers of arborescent polyisobutylene and polystyrene, Polym. Adv. TechnoL, 7, 1, 2006. 

Quantum mechanics is essential for studying enzymatic processes [1-3]. Depending on the specific problem of interest, there are different requirements on the level of theory used and the scale of treatment involved. This ranges from the simplest cluster representation of the active site, modeled by the most accurate quantum chemical methods, to a hybrid description of the biomacromolecular catalyst by quantum mechanics and molecular mechanics (QM/MM) [1], to the full treatment of the entire enzyme-solvent system by a fully quantum-mechanical force field [4-8], In addition, the time-evolution of the macromolecular system can be modeled purely by classical mechanics in molecular dynamicssimulations, whereas the explicit incorporation... 

Art, Progress Report 1995-1997, FOM Institute for Atomic and Molecular Physics, Amsterdam, NL, http //www.amolf.nl/research/biomacromolecular mass spectrometry/ molart/progress report98.pdf... 

In biological systems, H-bond donors and acceptors are predominantly nitrogen and oxygen atoms. However, the n electrons of aromatic systems can also act as acceptors, and H-bonds involving sulfur groups or metallic cofactors are also known. The presence of individual H-bonds in biomacromolecular structures is usually derived from the spatial arrangement of the donor and acceptor groups once the structure of a molecule has been solved by diffractive or NMR techniques. More detailed information about H-bonds... 

While organizing the symposium upon which this volume is based, the Macromolecular Science Division of the Chemical Institute of Canada attempted to include papers representing a wide range of applications for using Carbon-13 NMR to characterize polymers and to have both synthetic and biomacromolecular systems considered. 

The fifth section provides a brief description of multicanonical techniques and their use and applicability in MC simulations. We touch upon the benefits that MC techniques provide in sampling ensembles other than the canonical ensemble for biomacromolecular systems. 

We conclude by providing a few examples illustrating the peculiarities of sampling phase space via MC for nontrivial systems relevant to the biomacromolecular field. We provide an outlook regarding current challenges and the potential strategies that can be developed or adopted to overcome these challenges. 

Other advanced techniques and their applicability to biomacromolecular systems... 

Chen, J., Brooks Iii, C.L., Khandogin, J. Recent advances in implicit solvent-based methods for biomacromolecular simulations. Curr. Opin. Struct. Biol. 2008, 18, 140-8. 

---