Leveraging a Separation of States Method for Relative Binding Free Energy Calculations in Systems with Trapped Waters
Swapnil Wagle, Pascal T Merz, Yunhui Ge, Christopher I Bayly, David L Mobley · 2024
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Description
Swapnil Wagle and four co-authors tackle a hard case in drug design maths in this 2024 study. Teams often work out how strongly two drug-like forms bind to a target protein. The maths turns one form into the other, in the protein and in plain fluid, and compares the grip of each.
Trouble comes when a water unit sits trapped in the grip site. One form may hold that water while the next form pushes it out, and rare swaps make the sums go wrong. The team offers a fix that treats the trapped water apart from the main change. First the water is eased out and the gap is steadied. Then the larger form is grown into the space.
Catalog record
| CREATOR | Swapnil Wagle, Pascal T Merz, Yunhui Ge, Christopher I Bayly, David L Mobley |
|---|---|
| YEAR | 2024 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 97 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |