| 1 |
Broken-Symmetry DFT Computations for the Reaction Pathway of IspH, an Iron-Sulfur Enzyme in Pathogenic Bacteria
Blachly PG, Sandala GM, Giammona DA, Bashford D, McCammon JA, Noodleman L
Inorganic Chemistry, 54(13), 6439, 2015 |
| 2 |
Catalysis and Sulfa Drug Resistance in Dihydropteroate Synthase
Yun MK, Wu YN, Li ZM, Zhao Y, Waddell MB, Ferreira AM, Lee RE, Bashford D, White SW
Science, 335(6072), 1110, 2012 |
| 3 |
Density Functional Theory Analysis of Structure, Energetics, and Spectroscopy for the Mn-Fe Active Site of Chlamydia trachomatis Ribonucleotide Reductase in Four Oxidation States
Han WG, Giammona DA, Bashford D, Noodleman L
Inorganic Chemistry, 49(16), 7266, 2010 |
| 4 |
Model for proton transport coupled to protein conformational change: Application to proton pumping in the bacteriorhodopsin photocycle
Ferreira AM, Bashford D
Journal of the American Chemical Society, 128(51), 16778, 2006 |
| 5 |
Density functional vertical self-consistent reaction field theory for solvatochromism - Studies of solvent-sensitive dyes
Liu TQ, Han WG, Himo F, Ullmann GM, Bashford D, Toutchkine A, Hahn KM, Noodleman L
Journal of Physical Chemistry A, 108(16), 3545, 2004 |
| 6 |
Photoisomerization and proton transfer in photoactive yellow protein
Thompson MJ, Bashford D, Noodleman L, Getzoff ED
Journal of the American Chemical Society, 125(27), 8186, 2003 |
| 7 |
Density functional study of the mechanism of a tyrosine phosphatase: 1. Intermediate formation
Asthagiri D, Dillet V, Liu TQ, Noodleman L, Van Etten RL, Bashford D
Journal of the American Chemical Society, 124(34), 10225, 2002 |
| 8 |
Modification of the generalized Born model suitable for macromolecules
Onufriev A, Bashford D, Case DA
Journal of Physical Chemistry B, 104(15), 3712, 2000 |
| 9 |
Stabilization of charges and protonation states in the active site of the protein tyrosine phosphatases: A computational study
Dillet V, Van Etten RL, Bashford D
Journal of Physical Chemistry B, 104(47), 11321, 2000 |
| 10 |
Density functional and electrostatic calculations of manganese superoxide dismutase active site complexes in protein environments
Li J, Fisher CL, Konecny R, Bashford D, Noodleman L
Inorganic Chemistry, 38(5), 929, 1999 |
