Chenggong惠成功
chenggonghui.bsky.social
Chenggong惠成功
@chenggonghui.bsky.social
PhD student in MPI for multidisciplinary sciences, Göttingen
We also have free energy calculation (pKa, relative binding, thermal stability). They all pointed out that ECC is better. chemrxiv.org/engage/chemr...
Cysteine and histidine pKa prediction: alchemical free energy calculations and force field reparameterization
Given the growing interest in designing targeted covalent inhibitors, methods for rapidly and accurately probing pKas—and, by extension, the reactivities—of target cysteines is highly desirable. Compl...
chemrxiv.org
November 24, 2024 at 11:00 AM