Assessing the effect of forcefield parameter sets on the accuracy of relative binding free energy calculations

by Shan Sun, David J. Huggins, David J. Huggins
Published 2022-09-01

Small-molecule inhibition of Lats kinases may promote Yap-dependent proliferation in postmitotic mammalian tissues

by Nathaniel Kastan, Ksenia Gnedeva, Theresa Alisch, Aleksandra A. Petelski, David J. Huggins, Jeanne Chiaravalli, Alla Aharanov, Avraham Shakked, Eldad Tzahor, Aaron Nagiel, Neil Segil, A. J. Hudspeth
Published 2021-05-01

Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation.

by David J Huggins, Grahame J McKenzie, Daniel D Robinson, Ana J Narváez, Bryn Hardwick, Meredith Roberts-Thomson, Ashok R Venkitaraman, Guy H Grant, Mike C Payne
Published 2010-08-01

On-demand male contraception via acute inhibition of soluble adenylyl cyclase

by Melanie Balbach, Thomas Rossetti, Jacob Ferreira, Lubna Ghanem, Carla Ritagliati, Robert W. Myers, David J. Huggins, Clemens Steegborn, Ileana C. Miranda, Peter T. Meinke, Jochen Buck, Lonny R. Levin
Published 2023-02-01

Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors

by Mayako Michino, Alexandre Beautrait, Nicholas A. Boyles, Aparna Nadupalli, Alexey Dementiev, Shan Sun, John Ginn, Leigh Baxt, Robert Suto, Ruslana Bryk, Steven V. Jerome, David J. Huggins, Jeremie Vendome
Published 2023-09-01

Development of a Novel Cell-Permeable Protein–Protein Interaction Inhibitor for the Polo-box Domain of Polo-like Kinase 1

by David J. Huggins, Bryn S. Hardwick, Pooja Sharma, Amy Emery, Luca Laraia, Fengzhi Zhang, Ana J. Narvaez, Meredith Roberts-Thomson, Alex T. Crooks, Robert G. Boyle, Richard Boyce, David W. Walker, Natalia Mateu, Grahame J. McKenzie, David R. Spring, Ashok R. Venkitaraman
Published 2019-12-01

On the Accuracy of One and Two Particle Solvation Entropies

by Irwin, BWJ, Huggins, DJ
Published 2017