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Combining Free Energy Simulations and NMR Chemical-Shift Perturbation To Identify Transient Cation-π Contacts in Proteins.
André A. O. Reis
Raphael S. R. Sayegh
Sandro R. Marana
Guilherme Menegon Arantes
Published in:
J. Chem. Inf. Model. (2020)
Keyphrases
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free energy
chemical compounds
protein structure
upper bound
competitive learning
nmr spectra
belief propagation
fixed point
nuclear magnetic resonance
neural network
drug discovery
prior knowledge
distributed systems
high throughput