A theoretical approach for the acylation/deacylation mechanisms of avibactam in the reversible inhibition of KPC-2 Ignacio LizanaElena A. UribeEduardo J. Delgado OriginalPaper 08 July 2021 Pages: 943 - 952
Stacking Gaussian processes to improve \(pK_a\) predictions in the SAMPL7 challenge Robert M. RaddiVincent A. Voelz OriginalPaper 07 August 2021 Pages: 953 - 961
Quantum simulations of SARS-CoV-2 main protease Mpro enable high-quality scoring of diverse ligands Yuhang WangSruthi MurlidaranDavid A. Pearlman OriginalPaper 30 July 2021 Pages: 963 - 971
The role of zinc finger linkers in zinc finger protein binding to DNA Mazen Y. HamedReema SiamRoza Zaid OriginalPaper 05 August 2021 Pages: 973 - 986
Molecular mechanism of thiamine pyrophosphate import into mitochondria: a molecular simulation study F. Van LiefferingeE.-M. KrammerM. Prévost OriginalPaper 18 August 2021 Pages: 987 - 1007