Convergence in determining enzyme functional descriptors across Kemp eliminase variants [0.03%]
确定凯普消除酶变体的酶功能描述符的一致性
Yaoyukun Jiang,Sebastian L Stull,Qianzhen Shao et al.
Yaoyukun Jiang et al.
Molecular simulations have been extensively employed to accelerate biocatalytic discoveries. Enzyme functional descriptors derived from molecular simulations have been leveraged to guide the search for beneficial enzyme mutants. However, th...
Łukasz Nierzwicki,Mohd Ahsan,Giulia Palermo
Łukasz Nierzwicki
Genome editing based on the CRISPR-Cas9 system has paved new avenues for medicine, pharmaceutics, biotechnology, and beyond. This article reports the role of first-principles (ab-initio) molecular dynamics (MD) in the CRISPR-Cas9 revolution...