Zobrazeno 1 - 10
of 548
pro vyhledávání: '"Charles L. Brooks"'
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-13 (2019)
Multiple sequence alignments of proteins carry information about evolution, the protein’s fitness landscape and its stability in the face of mutations. Here, the authors demonstrate the utility of latent space models learned using variational autoe
Externí odkaz:
https://doaj.org/article/be97bb08e16b437b9a2c5f2e3d8550b1
Autor:
Ronald D. Hills, Charles L. Brooks
Publikováno v:
International Journal of Molecular Sciences, Vol 10, Iss 3, Pp 889-905 (2009)
Exploring the landscape of large scale conformational changes such as protein folding at atomistic detail poses a considerable computational challenge. Coarse-grained representations of the peptide chain have therefore been developed and over the las
Externí odkaz:
https://doaj.org/article/4e1ba8fd62d84498a0fc144357d0d341
Autor:
Troy Wymore, Charles L. Brooks, III
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 2, Iss 3 (2012)
Externí odkaz:
https://doaj.org/article/0816241239bc47239c86ce08ae76ab85
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.
Autor:
Hussain, Azam, III, Charles L Brooks
Publikováno v:
Bioinformatics; Jan2024, Vol. 40 Issue 1, p1-12, 12p
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
https://doi.org/10.26434/chemrxiv-2023-1d5w8
Autor:
Chang-Hwa Chiang, Troy Wymore, Attabey Rodríguez Benítez, Azam Hussain, Janet L. Smith, Charles L. Brooks, Alison R. H. Narayan
Publikováno v:
Proceedings of the National Academy of Sciences. 120
Controlling the selectivity of a reaction is critical for target-oriented synthesis. Accessing complementary selectivity profiles enables divergent synthetic strategies, but is challenging to achieve in biocatalytic reactions given enzymes’ innate
Publikováno v:
J Chem Theory Comput
Journal of chemical theory and computation, vol 18, iss 4
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
Autor:
Duncan W. S. MacKenzie, Anna Schaefer, Julia Steckner, Christopher A. Leo, Dalia Naser, Efrosini Artikis, Aron Broom, Travis Ko, Purnank Shah, Mikaela Q. Ney, Elisa Tran, Martin T. J. Smith, Brian Fuglestad, A. Joshua Wand, Charles L. Brooks, Elizabeth M. Meiering
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America. 119(26)
Allostery is the phenomenon of coupling between distal binding sites in a protein. Such coupling is at the crux of protein function and regulation in a myriad of scenarios, yet determining the molecular mechanisms of coupling networks in proteins rem
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