The Molecular Structure and Function Study Section D (MSFD) reviews applications that propose the development of new techniques in computational molecular modeling and simulation; theoretical mathematical and physico-chemical analysis; and bioinformatics assessment of the structure, dynamics, folding pathways and function of biological macromolecules (peptides, proteins and polynucleic acids) as isolated entities, in multi-component complexes or in association with ligand molecules. Analysis of and prediction of properties of intrinsically disordered proteins and protein domains is included. Applications that draw heavily upon vigorous, expert application of established computational techniques are also reviewed in MSFD. Many applications involve the close interplay of theory/modeling with predictive analysis of experimental data derived from methods such as x-ray crystallography, small and wide-angle scattering, cryo-electron microscopy, and nuclear magnetic resonance or other spectroscopies when the preponderant effort placed on the computational/theoretical analysis. Emphasis is on the study of non-membrane associated soluble proteins, nucleic acids, and carbohydrate systems. Applied areas reviewed that deploy this vein of methodologies include structure-based drug design, de novo protein engineering, simulation of catalytic stages of enzymatic reactions, and delineation of thermodynamics and kinetics of aggregation of misfolded proteins.
The List of Reviewers lists all present, whether standing members or temporary, to provide the full scope of expertise present on that date. Lists are posted 30 days before the meeting and are tentative, pending any last minute changes.
The membership panel is a list of chartered members only.
- Molecular modeling and refinement of 3-D structures of macromolecules; de novo design of proteins; prediction and modeling of protein-ligand interactions and development of docking protocols; biophysical theory of macromolecular structure, function and dynamics; and prediction of macromolecular interactions at varying spatial resolutions and timescales.
- Computational methods of ligand screening in drug development and protein-protein docking.
- Development of new and/or intensive application of established methodologies for assessing sequence-structure-function relationships and formulating prediction of macromolecular function.
- Development of new and/or intensive application of established computational protocols for molecular visualization, annotation, and geometric and topological characterization of proteins and polynucleotide’s.
- Design and application of classical, quantum and QM/MM simulation methods to macromolecular systems, including validation via experimental comparison.
- Analysis of and prediction of properties of intrinsically disordered proteins and protein domains.
Shared Interests and Overlaps
There are shared interests for applications involving macromolecular biophysics and structural biology with Macromolecular Structure and Function A (MSFA), Macromolecular Structure and Function B (MSFB), Macromolecular Structure and Function C (MSFC), Biochemistry and Biophysics of Membranes (BBM). Applications that primarily are directed towards the development and use of computational methods to study macromolecular systems may be assigned to MSFD.
There are shared interests in protein interaction networks with the Modeling and Analysis of Biological Systems (MABS) study section. Applications that focus on the molecular dynamics or kinetics of macromolecules or macromolecular complexes may be assigned to MSFD. Applications that focus on protein interaction network biology or proteome level modeling may be assigned to MABS.
There are shared interests with Biodata Management and Analysis (BDMA). Applications that develop new methods and algorithms for the analysis of macromolecular structures may be assigned to MSFD. Applications that focus on informatics approaches, developing databases, or software engineering of existing structural and biophysical tools be assigned to BDMA.