Structural basis for ion selectivity in potassium-selective channelrhodopsins
Cell,
K+-selective channelrhodopsins (HcKCR1/2) are discovered to work via an asymmetric selectivity gate and a distinct dehydration…
Upgraded AMBER Force Field for Zinc-Binding Residues and Ligands for Predicting Structural Properties and Binding Affinities in Zinc-Proteins
Computational Chemistry Daily,
pubs.acs.org - Table 2. Parameterization Used for Calculation of the Inhibitor Constant Affinity For the ligand in the bound…
Fast, Accurate, and Reliable Protocols for Routine Calculations of Protein–Ligand Binding Affinities in Drug Design Projects Using AMBER GPU-TI with ff14SB/GAFF
Computational Chemistry Daily,
pubs.acs.org - As described above, we investigated the ability of AMBER CPU-TI and newly implemented GPU-TI on the prediction…