Nexus Between Protein–Ligand Affinity Rank-Ordering, Biophysical Approaches, and Drug Discovery

af Spies, M. Ashley
Udgivet 2013

Flooding Enzymes: Quantifying the Contributions of Interstitial Water and Cavity Shape to Ligand Binding Using Extended Linear Response Free Energy Calculations

af Whalen, Katie L., Spies, M. Ashley
Udgivet 2013

Determinants of Human Glucokinase Activation and Implications for Small Molecule Allosteric Control

af Li, Quinn, Gakhar, Lokesh, Spies, M. Ashley
Udgivet i Biochim Biophys Acta (2018)

Small molecule inhibitors targeting DNA repair and DNA repair deficiency in research and cancer therapy

af Hengel, Sarah R., Spies, M. Ashley, Spies, Maria
Udgivet i Cell Chem Biol (2017)

Allosteric Tuning of Caspase‐7: A Fragment‐Based Drug Discovery Approach

af Vance, Nicholas R., Gakhar, Lokesh, Spies, M. Ashley
Udgivet i Angew Chem Int Ed Engl (2017)

Hybrid Steered Molecular Dynamics-Docking: An Efficient Solution to the Problem of Ranking Inhibitor Affinities Against a Flexible Drug Target

af Whalen, Katie L., Chang, Kevin M., Spies, M. Ashley
Udgivet 2011

Contributions of the RAD51 N-terminal domain to BRCA2-RAD51 interaction

af Subramanyam, Shyamal, Jones, William T., Spies, Maria, Spies, M. Ashley
Udgivet 2013

In silico optimization of a fragment-based hit yields biologically active, high efficiency inhibitors for glutamate racemase

af Whalen, Katie L., Chau, Anthony C., Spies, M. Ashley
Udgivet 2013

Biosynthesis of a Novel Glutamate Racemase Containing a Site-Specific 7-Hydroxycoumarin Amino Acid: Enzyme–Ligand Promiscuity Revealed at the Atomistic Level

af Dean, Sondra F., Whalen, Katie L., Spies, M. Ashley
Udgivet i ACS Cent Sci (2015)

Integrating Experimental and In Silico HTS in the Discovery of Inhibitors of Protein Nucleic Acid Interactions

af Li, Quinn, Constantino, Laura Folly da Silva, Spies, M. Ashley
Udgivet i Methods Enzymol (2018)

Exploiting Enzyme Plasticity in Virtual Screening: High Efficiency Inhibitors of Glutamate Racemase

af Whalen, Katie L., Pankow, Katherine L., Blanke, Steven R., Spies, M. Ashley
Udgivet 2009

The Nature of Allosteric Inhibition in Glutamate Racemase: discovery and characterization of a cryptic inhibitory pocket using atomistic MD simulations and pKa calculations

af Whalen, Katie L., Tussey, Kenneth B., Blanke, Steven R., Spies, M. Ashley
Udgivet 2011

Inhibition of Pseudomonas aeruginosa ExsA DNA-Binding Activity by N-Hydroxybenzimidazoles

af Marsden, Anne E., King, Jessica M., Spies, M. Ashley, Kim, Oak K., Yahr, Timothy L.
Udgivet i Antimicrob Agents Chemother (2016)

An atomistic understanding of allosteric inhibition of glutamate racemase: a dampening of native activation dynamics

af Witkin, Katie R., Vance, Nicholas R., Caldwell, Colleen, Li, Quinn, Yu, Liping, Spies, M. Ashley
Udgivet i ChemMedChem (2020)

Determinants of Catalytic Power and Ligand Binding in Glutamate Racemase

af Spies, M. Ashley, Reese, Joseph G., Dodd, Dylan, Pankow, Katherine L., Blanke, Steven R., Baudry, Jerome
Udgivet 2009

Elucidating the catalytic power of glutamate racemase by investigating a series of covalent inhibitors

af Vance, Nicholas R., Witkin, Katie R., Rooney, Patrick W., Li, Yalan, Pope, Marshall, Spies, M. Ashley
Udgivet i ChemMedChem (2018)

Functional Comparison of the Two Bacillus anthracis Glutamate Racemases

af Dodd, Dylan, Reese, Joseph G., Louer, Craig R., Ballard, Jimmy D., Spies, M. Ashley, Blanke, Steven R.
Udgivet 2007

Biochemical Analysis of a β-d-Xylosidase and a Bifunctional Xylanase-Ferulic Acid Esterase from a Xylanolytic Gene Cluster in Prevotella ruminicola 23

af Dodd, Dylan, Kocherginskaya, Svetlana A., Spies, M. Ashley, Beery, Kyle E., Abbas, Charles A., Mackie, Roderick I., Cann, Isaac K. O.
Udgivet 2009

Small-molecule inhibitors identify the RAD52-ssDNA interaction as critical for recovery from replication stress and for survival of BRCA2 deficient cells

af Hengel, Sarah R, Malacaria, Eva, Folly da Silva Constantino, Laura, Bain, Fletcher E, Diaz, Andrea, Koch, Brandon G, Yu, Liping, Wu, Meng, Pichierri, Pietro, Spies, M Ashley, Spies, Maria
Udgivet i eLife (2016)