[MSFD Membership Roster] [MSFD Meeting Rosters]

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 and function of biological macromolecules as isolated entities, in multi-component complexes or in association with ligand molecules.  Applications that draw heavily upon vigorous 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, cryo-electron microscopy, and nuclear magnetic resonance or other spectroscopies with 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.  Specific areas covered by MSFD:

• 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 methodologies for assessing sequence-structure-function relationships and formulating prediction of macromolecular function.
• Development of 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.

Study sections with the most closely related areas of similar science, listed in rank order are:

Macromolecular Structure and Function A [MSFA]
Macromolecular Structure and Function B [MSFB]
Macromolecular Structure and Function C [MSFC]
Macromolecular Structure and Function E [MSFE] 
Modeling and Analysis of Biological Systems [MABS]
Biochemistry and Biophysics of Membranes [BBM]
Biodata Management and Analysis [BDMA]