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pro vyhledávání: '"S J S"'
Autor:
Nauck, Christian, Gorantla, Rohan, Lindner, Michael, Schürholt, Konstantin, Mey, Antonia S. J. S., Hellmann, Frank
The geometry of a graph is encoded in dynamical processes on the graph. Many graph neural network (GNN) architectures are inspired by such dynamical systems, typically based on the graph Laplacian. Here, we introduce Dirac--Bianconi GNNs (DBGNNs), wh
Externí odkaz:
http://arxiv.org/abs/2407.12419
Computationally generating novel synthetically accessible compounds with high affinity and low toxicity is a great challenge in drug design. Machine-learning models beyond conventional pharmacophoric methods have shown promise in generating novel sma
Externí odkaz:
http://arxiv.org/abs/2304.10905
The mechanisms by which a protein's 3D structure can be determined based on its amino acid sequence have long been one of the key mysteries of biophysics. Often simplistic models, such as those derived from geometric constraints, capture bulk real-wo
Externí odkaz:
http://arxiv.org/abs/2205.09074
The search for a physical model which explains the observed recent acceleration of the universe is a compelling task of modern fundamental cosmology. Recently Fernandes \textit{et al.} presented low redshift observational constraints on a scale invar
Externí odkaz:
http://arxiv.org/abs/2201.12863
Autor:
Martins, C. J. A. P., Marques, C. M. J., Fernandes, C. B. D., Oliveira, J. S. J. S., Pinheiro, D. A. R., Rocha, B. A. R.
We present a comparative analysis of current observational constraints on three recently discussed alternative models for explaining the low-redshift acceleration of the universe: the so-called steady-state torsion model, the generalized coupling mod
Externí odkaz:
http://arxiv.org/abs/2111.08086
Autor:
Hahn, David F., Bayly, Christopher I., Macdonald, Hannah E. Bruce, Chodera, John D., Gapsys, Vytautas, Mey, Antonia S. J. S., Mobley, David L., Benito, Laura Perez, Schindler, Christina E. M., Tresadern, Gary, Warren, Gregory L.
Free energy calculations are rapidly becoming indispensable in structure-enabled drug discovery programs. As new methods, force fields, and implementations are developed, assessing their expected accuracy on real-world systems (benchmarking) becomes
Externí odkaz:
http://arxiv.org/abs/2105.06222
Autor:
Woods, Christopher J., Hedges, Lester O., Mulholland, Adrian J., Malaisree, Maturos, Tosco, Paolo, Loeffler, Hannes H., Suruzhon, Miroslav, Burman, Matthew, Bariami, Sofia, Bosisio, Stefano, Calabro, Gaetano, Clark, Finlay, Mey, Antonia S. J. S., Michel, Julien
Publikováno v:
Journal of Chemical Physics; 5/28/2024, Vol. 160 Issue 20, p1-10, 10p
Autor:
Mey, Antonia S. J. S., Allen, Bryce, Macdonald, Hannah E. Bruce, Chodera, John D., Kuhn, Maximilian, Michel, Julien, Mobley, David L., Naden, Levi N., Prasad, Samarjeet, Rizzi, Andrea, Scheen, Jenke, Shirts, Michael R., Tresadern, Gary, Xu, Huafeng
Alchemical free energy calculations are a useful tool for predicting free energy differences associated with the transfer of molecules from one environment to another. The hallmark of these methods is the use of "bridging" potential energy functions
Externí odkaz:
http://arxiv.org/abs/2008.03067
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