Author
Listed by name: these papers carry no ORCID for this author, so different people with the same name may be mixed together.
5 papers
Recent·Most cited
J. A. Harris, R. Liu, V. Martins de Oliveira…·J. Shen
This paper introduces a GPU-accelerated all-atom continuous constant pH MD method with PME electrostatics in Amber22, validated on six proteins with improved pKa accuracy and biological relevance.
S. Ma, J. A. Henderson, J. Shen
This study uses CpHMD simulations to investigate the pH-dependent structure-dynamics-function relationship of human renin, revealing the roles of the catalytic dyad and flap conformation.
Y. Huang, J. A. Henderson, J. Shen
This paper introduces a continuous constant pH molecular dynamics method to simulate proton-coupled conformational dynamics of transmembrane proteins.
J. A. Henderson, N. Verma, J. Shen
This study calculates pKa values and assesses proton-coupled conformational dynamics of SARS-CoV-2, SARS-CoV, and MERS-CoV PLpros to inform the design of broad-spectrum antiviral inhibitors.
A. A. Alnaas, A. Watson-Siriboe, S. Tran…·J. D. Knight
This study shows that the Slp-4 C2A domain binds PIP2 with high affinity through multivalent interactions involving both specific and nonspecific lipid contacts.