Affiliation: National Cancer Institute
- Protein structure to function via dynamicsNeeti Sinha
Basic Research Laboratory, Center for Cancer Research, Bldg 469, National Cancer Institute at Frederick, National Institutes of Health, Frederick, MD 21702, USA
Protein Pept Lett 9:367-77. 2002..Our electrostatic calculations and molecular dynamic simulations on an antibody-antigen complex further illustrate the importance of protein flexibilities in binding and function...
- Electrostatics in protein binding and functionNeeti Sinha
Basic Research Laboratory, Center for Cancer Research, Bldg 469 National Cancer Institute at Frederick, National Institutes of Health, Frederick, MD 21702, USA
Curr Protein Pept Sci 3:601-14. 2002..These observations, and several other studies, suggest that a fine tuning of local and global electrostatic properties are essential for protein binding and function...
- Modeling the binding sites of anti-hen egg white lysozyme antibodies HyHEL-8 and HyHEL-26: an insight into the molecular basis of antibody cross-reactivity and specificityS Mohan
Structural Biophysics Laboratory, Center for Cancer Research, National Cancer Institute, Frederick, Maryland 21702, USA
Biophys J 85:3221-36. 2003..Results suggest that affinity maturation may select for high affinity antibodies with either "lock-and-key" preconfigured binding sites, or "preconfigured flexibility" by modulating combining site flexibility...
- Understanding antibody-antigen associations by molecular dynamics simulations: detection of important intra- and inter-molecular salt bridgesNeeti Sinha
Structural Biophysics Laboratory, Division of Basic Sciences, Bldg 469 Frederick Cancer Research and Development Center, National Cancer Institute, National Institutes of Health, Frederick, MD 21702, USA
Cell Biochem Biophys 47:361-75. 2007..This study also highlights "hot-spot" molecular interactions in HyHEL63-HEL complex...
- Differences in electrostatic properties at antibody-antigen binding sites: implications for specificity and cross-reactivityNeeti Sinha
Basic Research Laboratory, National Cancer Institute at Frederick, National Institutes of Health, Bldg 469, Frederick, MD 21702, USA
Biophys J 83:2946-68. 2002..In contrast, hydrophobic driven binding and low levels of electrostatic interactions are associated with conformational flexibility and cross-reactivity...
- Molecular dynamics simulation of a high-affinity antibody-protein complex: the binding site is a mosaic of locally flexible and preorganized rigid regionsNeeti Sinha
Johns Hopkins University, Baltimore, MD 21218, USA
Cell Biochem Biophys 43:253-73. 2005..The functional importance of local inherently flexible regions is to establish intermolecular contacts or they play a key role in molecular recognition, whereas local rigid regions provide the structural framework...