Comparing distance metrics for rotation using the k-nearest neighbors algorithm for entropy estimation

por Huggins, David J
Publicado 2014

Quantifying the Entropy of Binding for Water Molecules in Protein Cavities by Computing Correlations

por Huggins, David J.
Publicado 2015

Studying the role of cooperative hydration in stabilizing folded protein states

por Huggins, David J.
Publicado 2016

Structural analysis of experimental drugs binding to the SARS-CoV-2 target TMPRSS2

por Huggins, David J.
Publicado 2020

Combining Solvent Thermodynamic Profiles with Functionality Maps of the Hsp90 Binding Site to Predict the Displacement of Water Molecules

por Haider, Kamran, Huggins, David J.
Publicado 2013

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

por Sun, Shan, Huggins, David J.
Publicado 2022

Assessing the Accuracy of Inhomogeneous Fluid Solvation Theory in Predicting Hydration Free Energies of Simple Solutes

por Huggins, David J., Payne, Mike C.
Publicado 2013

Optimization of Protein–Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method

por Wade, Alexander D., Huggins, David J.
Publicado 2019

Rational Approaches to Improving Selectivity in Drug Design

por Huggins, David J., Sherman, Woody, Tidor, Bruce
Publicado 2012

On the accuracy of one- and two-particle solvation entropies

por Irwin, Benedict W. J., Huggins, David J.
Publicado 2017

Thermodynamic Properties of Water Molecules at a Protein–Protein Interaction Surface

por Huggins, David J., Marsh, May, Payne, Mike C.
Publicado 2011

Overcoming Chemical, Biological, and Computational Challenges in the Development of Inhibitors Targeting Protein-Protein Interactions

por Laraia, Luca, McKenzie, Grahame, Spring, David R., Venkitaraman, Ashok R., Huggins, David J.
Publicado 2015

Optimization of lead compounds into on-demand, nonhormonal contraceptives: leveraging a public–private drug discovery institute collaboration(†)

por Balbach, Melanie, Fushimi, Makoto, Huggins, David J, Steegborn, Clemens, Meinke, Peter T, Levin, Lonny R, Buck, Jochen
Publicado 2020

Computational Analysis of Phosphopeptide Binding to the Polo-Box Domain of the Mitotic Kinase PLK1 Using Molecular Dynamics Simulation

por Huggins, David J., McKenzie, Grahame J., Robinson, Daniel D., Narváez, Ana J., Hardwick, Bryn, Roberts-Thomson, Meredith, Venkitaraman, Ashok R., Grant, Guy H., Payne, Mike C.
Publicado 2010

International Union of Basic and Clinical Pharmacology. CVII. Structure and Pharmacology of the Apelin Receptor with a Recommendation that Elabela/Toddler Is a Second Endogenous Pe...

por Read, Cai, Nyimanu, Duuamene, Williams, Thomas L., Huggins, David J., Sulentic, Petra, Macrae, Robyn G. C., Yang, Peiran, Glen, Robert C., Maguire, Janet J., Davenport, Anthony P.
Publicado 2019

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

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

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

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

Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase–TPX2 protein–protein interaction

por Cole, Daniel J., Janecek, Matej, Stokes, Jamie E., Rossmann, Maxim, Faver, John C., McKenzie, Grahame J., Venkitaraman, Ashok R., Hyvönen, Marko, Spring, David R., Huggins, David J., Jorgensen, William L.
Publicado 2017

A cryptic hydrophobic pocket in the polo-box domain of the polo-like kinase PLK1 regulates substrate recognition and mitotic chromosome segregation

por Sharma, Pooja, Mahen, Robert, Rossmann, Maxim, Stokes, Jamie E., Hardwick, Bryn, Huggins, David J., Emery, Amy, Kunciw, Dominique L., Hyvönen, Marko, Spring, David R., McKenzie, Grahame J., Venkitaraman, Ashok R.
Publicado 2019

Development of an improved inhibitor of Lats kinases to promote regeneration of mammalian organs

por Kastan, Nathaniel R., Oak, Sanyukta, Liang, Rui, Baxt, Leigh, Myers, Robert W., Ginn, John, Liverton, Nigel, Huggins, David J., Pichardo, John, Paul, Matthew, Carroll, Thomas S., Nagiel, Aaron, Gnedeva, Ksenia, Hudspeth, A. J.
Publicado 2022