Affiliation: Wake Forest University
- Recapturing the Correlated Motions of Protein Using Coarse- Grained ModelsYan Lu
Department of Physics, Wake Forest University, Winston Salem, NC 27106, USA
Protein Pept Lett 22:654-9. 2015..The best agreement with all-atom simulations is for structured regions of Eglin C. ..
- Molecular dynamic simulations of the metallo-beta-lactamase from Bacteroides fragilis in the presence and absence of a tight-binding inhibitorFreddie R Salsbury
Department of Physics, Wake Forest University, Winston Salem, NC 27109, USA
J Mol Model 15:133-45. 2009..These dynamic perturbations radiate outward from the active site and their existence suggests that long-range communication and dynamics may be important in the activity of this enzyme...
- Effects of Cisplatin binding to DNA on the dynamics of the E. Coli MutS dimerF R Salsbury
Wake Forest University, Department of Physics, Winston Salem, NC 27106 USA
Protein Pept Lett 17:744-50. 2010....
- Molecular dynamics simulations of protein dynamics and their relevance to drug discoveryFreddie R Salsbury
Department of Physics, Wake Forest University, 1834 Wake Forest Road, Winston Salem, NC 27106, USA
Curr Opin Pharmacol 10:738-44. 2010..In this article, the methods and principles of all-atom molecular dynamics will be elucidated with several examples provided of their utility to investigators interested on drug discovery...
- Insights into protein - DNA interactions, stability and allosteric communications: a computational study of mutSα-DNA recognition complexesLacramioara Negureanu
Department of Physics, Wake Forest University, Winston Salem, NC, USA
J Biomol Struct Dyn 29:757-76. 2012..Due to extended number of known MMR cancer causing mutations among the residues proved to make specific contacts with ADP molecules, recommendations for further studies on similar mutagenic effects were made...
- Synthesis and characterization of a novel prostate cancer-targeted phosphatidylinositol-3-kinase inhibitor prodrugDaniele Baiz
Department of Cancer Biology and Comprehensive Cancer Center, Wake Forest School of Medicine, Medical Center Boulevard, Winston Salem, North Carolina 27157, USA
J Med Chem 55:8038-46. 2012..Once activated, the L-O-CH(2)-LY294002 (compound 10) can specifically inhibit PI3K in PSA-secreting prostate cancer cells and induce apoptosis with a potency comparable to that of the original LY294002 compound...
- Mutations in the nucleotide-binding domain of MutS homologs uncouple cell death from cell survivalKarin Drotschmann
Department of Cancer Biology, Wake Forest University School of Medicine, Winston Salem, NC 27157, USA
DNA Repair (Amst) 3:729-42. 2004..These data present evidence for a mechanism of MMR-dependent damage response that differs from MMR; these results have strong implications for the chemotherapeutic treatment of MMR-defective tumors...
- Insights into correlated motions and long-range interactions in CheY derived from molecular dynamics simulationsMichael H Knaggs
Department of Physics, Wake Forest University, Winston Salem, North Carolina 27109, USA
Biophys J 92:2062-79. 2007..Potential biological consequences of differential flexibility and long-range correlated motion are discussed...
- Conformational and oligomeric effects on the cysteine pK(a) of tryparedoxin peroxidaseYe Yuan
Departments of Physics and Wake Forest University, 1834 Reynold Road, Winston Salem, North Carolina 27106, USA
J Biomol Struct Dyn 28:51-70. 2010..These side chain and backbone interactions which contribute to pK(a) modulation indicate the importance of oligomerization to the function of the typical 2-Cys Prxs...