1. Snake venom protein specificity explained through differences in protein dynamics probed by molecular dynamics simulations.
2. A 'new' interaction discovered in protein structures? The lone pair of a C=O oxygen can interact with the anti-bonding orbital of another C=O bond. Do we need to incorporate this interaction into force fields yet?
3. Rosetta performs another impressive feat, this time designing a Diels-Alderase enzyme from scratch that performs a bimolecular DA reaction
4. Sir Charles Mackerras, one of the finest interpreters of Mozart, is dead at 84. I was not aware that he played such a prominent role in bringing Leos Janacek's operas to the West.
5. An extremely well-written and comprehensive account of the (healthy) controversy over the exact binding site of drugs binding to the M2 proton channel protein in the influenza virus. As the post says, this is exactly how good science progresses, and we all benefit from such spirited to-and-fro.
Macrocycles, flexibility and biological activity: A tortuous pairing
6 hours ago in The Curious Wavefunction