Understanding Virus Structure and Dynamics through Molecular Simulations

por Lynch, Diane L., Pavlova, Anna, Fan, Zixing, Gumbart, James C.
Publicado 2023

A Closer Look at Anandamide Interaction With TRPV1

por Muller, Chante, Lynch, Diane L., Hurst, Dow P., Reggio, Patricia H.
Publicado 2020

Energetics of Opening for the Glycosylated and Unglycosylated Forms of the SARS-CoV-2 S-Protein Trimer

por Tik Pang, Yui, Acharya, Atanu, Lynch, Diane L., Gumbart, James C.
Publicado 2021

Towards A Molecular Understanding of The Cannabinoid Related Orphan Receptor GPR18: A Focus on Its Constitutive Activity

por Sotudeh, Noori, Morales, Paula, Hurst, Dow P., Lynch, Diane L., Reggio, Patricia H.
Publicado 2019

SARS-CoV-2 spike opening dynamics and energetics reveal the individual roles of glycans and their collective impact

por Pang, Yui Tik, Acharya, Atanu, Lynch, Diane L., Pavlova, Anna, Gumbart, James C.
Publicado 2022

SARS-CoV-2 spike opening dynamics and energetics reveal the individual roles of glycans and their collective impact

por Tik Pang, Yui, Acharya, Atanu, Lynch, Diane L., Pavlova, Anna, Gumbart, James C.
Publicado 2023

Inhibitor Binding Influences the Protonation State of Histidines in SARS-CoV-2 Main Protease

por Pavlova, Anna, Lynch, Diane L., Dean Smith, Micholas, Smith, Jeremy D., Gumbart, James C.
Publicado 2021

GPR6 Structural Insights: Homology Model Construction and Docking Studies

por Isawi, Israa H., Morales, Paula, Sotudeh, Noori, Hurst, Dow P., Lynch, Diane L., Reggio, Patricia H.
Publicado 2020

Tuning proton transfer thermodynamics in SARS-Cov-2 main protease: implications for catalysis and inhibitor design

por Zanetti-Polzi, Laura, Smith, Micholas Dean, Chipot, Chris, Gumbart, James C., Lynch, Diane L., Pavlova, Anna, Smith, Jeremy C., Daidone, Isabella
Publicado 2020

Tuning Proton Transfer Thermodynamics in SARS-CoV-2 Main Protease: Implications for Catalysis and Inhibitor Design

por Zanetti-Polzi, Laura, Smith, Micholas Dean, Chipot, Chris, Gumbart, James C., Lynch, Diane L., Pavlova, Anna, Smith, Jeremy C., Daidone, Isabella
Publicado 2021

Machine learning reveals the critical interactions for SARS-CoV-2 spike protein binding to ACE2

por Pavlova, Anna, Zhang, Zijian, Acharya, Atanu, Lynch, Diane L., Tik Pang, Yui, Mou, Zhongyu, Parks, Jerry M., Chipot, Christophe J., Gumbart, James C.
Publicado 2022

Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

por Pavlova, Anna, Lynch, Diane L., Daidone, Isabella, Zanetti-Polzi, Laura, Smith, Micholas Dean, Chipot, Chris, Kneller, Daniel W., Kovalevsky, Andrey, Coates, Leighton, Golosov, Andrei A., Dickson, Callum J., Velez-Vega, Camilo, Duca, José S., Vermaas, Josh V., Pang, Yui Tik, Acharya, Atanu, Parks, Jerry M., Smith, Jeremy C., Gumbart, James C.
Publicado 2020