Allostery in the dynamic coactivator domain KIX occurs through minor conformational micro-states.

Autor: Amanda L Peiffer, Julie M Garlick, Stephen T Joy, Anna K Mapp, Charles L Brooks

Publikováno v: PLoS Computational Biology, Vol 18, Iss 4, p e1009977 (2022)

The coactivator KIX of CBP uses two binding surfaces to recognize multiple activators and exhibits allostery in ternary complex formation. Activator•coactivator interactions are central to transcriptional regulation, yet the microscopic origins of

Externí odkaz: https://doaj.org/article/503f9ee3b2c74312951b0f0ccadae250

Free Gangliosides Can Alter Amyloid-β Aggregation

Autor: Arghya Chakravorty, Samuel D. McCalpin, Bikash R. Sahoo, Ayyalusamy Ramamoorthy, Charles L. Brooks

Publikováno v: J Phys Chem Lett

A recently proposed lipid-chaperone hypothesis suggests that free lipid molecules, not bound to membranes, affect the aggregation of amyloidogenic peptides such as amyloid-β (Aβ) peptides, whose aggregates are the hallmarks of Alzheimer's disease.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f14a699993fe8142820a43f752f69bd5
https://doi.org/10.1021/acs.jpclett.2c02362

A community effort to discover small molecule SARS-CoV-2 inhibitors

Autor: Johannes Schimunek, Philipp Seidl, Katarina Elez, Tim Hempel, Tuan Le, Frank Noé, Simon Olsson, Lluís Raich, Robin Winter, Hatice Gokcan, Filipp Gusev, Evgeny M. Gutkin, Olexandr Isayev, Maria G. Kurnikova, Chamali H. Narangoda, Roman Zubatyuk, Ivan P. Bosko, Konstantin V. Furs, Anna D. Karpenko, Yury V. Kornoushenko, Mikita Shuldau, Artsemi Yushkevich, Mohammed B. Benabderrahmane, Patrick Bousquet-Melou, Ronan Bureau, Beatrice Charton, Bertrand C. Cirou, Gérard Gil, William J. Allen, Suman Sirimulla, Stanley Watowich, Nick A. Antonopoulos, Nikolaos E. Epitropakis, Agamemnon K. Krasoulis, Vassilis P. Pitsikalis, Stavros T. Theodorakis, Igor Kozlovskii, Anton Maliutin, Alexander Medvedev, Petr Popov, Mark Zaretckii, Hamid Eghbal-zadeh, Christina Halmich, Sepp Hochreiter, Andreas Mayr, Peter Ruch, Michael Widrich, Francois Berenger, Ashutosh Kumar, Yoshihiro Yamanishi, Kam Y.J. Zhang, Emmanuel Bengio, Yoshua Bengio, Moksh J. Jain, Maksym Korablyov, Cheng-Hao Liu, Gilles Marcou, Enrico Glaab, Kelly Barnsley, Suhasini M. Iyengar, Mary Jo Ondrechen, V. Joachim Haupt, Florian Kaiser, Michael Schroeder, Luisa Pugliese, Simone Albani, Christina Athanasiou, Andrea Beccari, Paolo Carloni, Giulia D'Arrigo, Eleonora Gianquinto, Jonas Goßen, Anton Hanke, Benjamin P. Joseph, Daria B. Kokh, Sandra Kovachka, Candida Manelfi, Goutam Mukherjee, Abraham Muñiz-Chicharro, Francesco Musiani, Ariane Nunes-Alves, Giulia Paiardi, Giulia Rossetti, S. Kashif Sadiq, Francesca Spyrakis, Carmine Talarico, Alexandros Tsengenes, Rebecca C. Wade, Conner Copeland, Jeremiah Gaiser, Daniel R. Olson, Amitava Roy, Vishwesh Venkatraman, Travis J. Wheeler, Haribabu Arthanari, Klara Blaschitz, Marco Cespugli, Vedat Durmaz, Konstantin Fackeldey, Patrick D. Fischer, Christoph Gorgulla, Christian Gruber, Karl Gruber, Michael Hetmann, Jamie E. Kinney, Krishna M. Padmanabha Das, Shreya Pandita, Amit Singh, Georg Steinkellner, Guilhem Tesseyre, Gerhard Wagner, Zi-Fu Wang, Ryan J. Yust, Dmitry S. Druzhilovskiy, Dmitry A. Filimonov, Pavel V. Pogodin, Vladimir Poroikov, Anastassia V. Rudik, Leonid A. Stolbov, Alexander V. Veselovsky, Maria De Rosa, Giada De Simone, Maria R. Gulotta, Jessica Lombino, Nedra Mekni, Ugo Perricone, Arturo Casini, Amanda Embree, D. Benjamin Gordon, David Lei, Katelin Pratt, Christopher A. Voigt, Kuang-Yu Chen, Yves Jacob, Tim Krischuns, Pierre Lafaye, Agnès Zettor, M. Luis Rodríguez, Kris M. White, Daren Fearon, Frank Von Delft, Martin A. Walsh, Dragos Horvath, Charles L. Brooks III, Babak Falsafi, Bryan Ford, Adolfo García-Sastre, Sang Yup Lee, Nadia Naffakh, Alexandre Varnek, Günter Klambauer, Thomas M. Hermans

The COVID-19 pandemic continues to pose a substantial threat to human lives and is likely to do so for years to come. Despite the availability of vaccines, searching for efficient small-molecule drugs that are widely available, including in low- and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::28010b1a0350f378ef0dcc633e87f6e1
https://doi.org/10.26434/chemrxiv-2023-1d5w8

Addressing Intersite Coupling Unlocks Large Combinatorial Chemical Spaces for Alchemical Free Energy Methods

Autor: Ryan L. Hayes, Jonah Z. Vilseck, Charles L. Brooks

Publikováno v: J Chem Theory Comput
Journal of chemical theory and computation, vol 18, iss 4

Alchemical free energy methods are playing a growing role in molecular design, both for computer-aided drug design of small molecules and for computational protein design. Multisite λ dynamics (MSλD) is a uniquely scalable alchemical free energy me

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c85d7329fb9b2ef6515cf52bac75d8da
https://doi.org/10.1021/acs.jctc.1c00948

Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General Acid–Base Catalysis

Autor: Brad C. Bennett, Andrey Kovalevsky, Paul Langan, Troy Wymore, Zhihong Li, Charles L. Brooks, Chris Dealwis, Qun Wan, Mark A. Wilson

Publikováno v: ACS Catalysis

Acid–base catalysis, which involves one or more proton transfer reactions, is a chemical mechanism commonly employed by many enzymes. The molecular basis for catalysis is often derived from structures determined at the optimal pH for enzyme activit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8ddbff48bac7b1a2565d86e9b0c8f6c1
https://doi.org/10.1021/acscatal.1c00417