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Special Issue "Advances in Biomolecular Simulation"
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry, Theoretical and Computational Chemistry".
Deadline for manuscript submissions: closed (30 April 2012).
Dr. Sang Kyu Kwak
School of Nano-Bioscience and Chemical Engineering, Ulsan National Institute of Science and Technology, Ulsan 689-798, Korea
Molecular modeling and simulation studies have been adopted in the fields of biochemistry, molecular biology, and biophysics since its first successful application into the protein simulation. Its well-descriptive ability on atomistic details is the key nature of the welcome acceptance in such scientifically driven fields. Certainly this trend has been significantly increased with the inextricable help of the advance of computer technology and the development of various simulation methodologies. Towards great discoveries of biological systems and phenomena using the biomolecular simulation approaches, we invite scientific research papers and reviews, which particularly concentrate on two main themes. The first theme is about theoretical analysis and determination of protein structures (i.e. primary to quaternary), properties (i.e. physical, chemical, electrical), complexes (i.e. macromolecules with nucleic acids), interactions (i.e. solvent effects, agglomeration, crystallization, folding/unfolding), and functionalities (i.e. roles in cells or through cell membranes, possible mutation). The second theme is about development and application of biomolecular simulation methods, which include sampling, force-field, multiscale approach (i.e. ab-intio, atomistic, coarse-grained) including parallel programming. Addition to indicated themes, it is highly recommended in this special issue if new advanced simulation techniques are introduced, new biological phenomena are found, and entire cell is simulated at atomistic level.
Dr. Sang Kyu Kwak
- protein structures, properties, complexes, and functionalities
- protein-cell interaction
- protein aggregation and crystallization
- molecular dynamics simulation
- Monte Carlo simulation
- multiscale and parallel approach for biological macromolecules