New Insights into the Cooperativity and Dynamics of Dimeric Enzymes
KW Chen, TY Sun, YD Wu - Chemical Reviews, 2023 - ACS Publications
A survey of protein databases indicates that the majority of enzymes exist in oligomeric
forms, with about half of those found in the UniProt database being homodimeric …
forms, with about half of those found in the UniProt database being homodimeric …
[HTML][HTML] Integrating cellular electron microscopy with multimodal data to explore biology across space and time
CL McCafferty, S Klumpe, RE Amaro, W Kukulski… - Cell, 2024 - cell.com
Biology spans a continuum of length and time scales. Individual experimental methods only
glimpse discrete pieces of this spectrum but can be combined to construct a more holistic …
glimpse discrete pieces of this spectrum but can be combined to construct a more holistic …
Molecular dynamics simulation of an entire cell
JA Stevens, F Grünewald, PAM van Tilburg… - Frontiers in …, 2023 - frontiersin.org
The ultimate microscope, directed at a cell, would reveal the dynamics of all the cell's
components with atomic resolution. In contrast to their real-world counterparts …
components with atomic resolution. In contrast to their real-world counterparts …
Germline-encoded amino acid–binding motifs drive immunodominant public antibody responses
EL Shrock, RT Timms, T Kula, EL Mena, AP West Jr… - Science, 2023 - science.org
Despite the vast diversity of the antibody repertoire, infected individuals often mount
antibody responses to precisely the same epitopes within antigens. The immunological …
antibody responses to precisely the same epitopes within antigens. The immunological …
Breathing and tilting: mesoscale simulations illuminate influenza glycoprotein vulnerabilities
L Casalino, C Seitz, J Lederhofer… - ACS Central …, 2022 - ACS Publications
Influenza virus has resurfaced recently from inactivity during the early stages of the COVID-
19 pandemic, raising serious concerns about the nature and magnitude of future epidemics …
19 pandemic, raising serious concerns about the nature and magnitude of future epidemics …
Informing geometric deep learning with electronic interactions to accelerate quantum chemistry
Z Qiao, AS Christensen, M Welborn… - Proceedings of the …, 2022 - National Acad Sciences
Predicting electronic energies, densities, and related chemical properties can facilitate the
discovery of novel catalysts, medicines, and battery materials. However, existing machine …
discovery of novel catalysts, medicines, and battery materials. However, existing machine …
A new paradigm for molecular dynamics databases: the COVID-19 database, the legacy of a titanic community effort
D Beltrán, A Hospital, JL Gelpí… - Nucleic Acids …, 2024 - academic.oup.com
Molecular dynamics (MD) simulations are kee** computers busy around the world,
generating a huge amount of data that is typically not open to the scientific community …
generating a huge amount of data that is typically not open to the scientific community …
Employing artificial intelligence to steer exascale workflows with colmena
L Ward, JG Pauloski, V Hayot-Sasson… - … Journal of High …, 2025 - journals.sagepub.com
Computational workflows are a common class of application on supercomputers, yet the
loosely coupled and heterogeneous nature of workflows often fails to take full advantage of …
loosely coupled and heterogeneous nature of workflows often fails to take full advantage of …
Direct observation of negative cooperativity in a detoxification enzyme at the atomic level by Electron Paramagnetic Resonance spectroscopy and simulation
The catalytic activity of human glutathione S‐transferase A1‐1 (hGSTA1‐1), a homodimeric
detoxification enzyme, is dependent on the conformational dynamics of a key C‐terminal …
detoxification enzyme, is dependent on the conformational dynamics of a key C‐terminal …
Posttranslational modifications optimize the ability of SARS-CoV-2 spike for effective interaction with host cell receptors
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike glycoprotein is the
prime target for vaccines, diagnostics, and therapeutic antibodies against the virus. While …
prime target for vaccines, diagnostics, and therapeutic antibodies against the virus. While …