Near attack conformation analysis data set for HIV-1 protease enzyme-substrate catalysis

This is a post-processed data set from explicit solvent MD simulations of HIV-1 protease bound to different natural substrates, with computed properties related to near attack conformations during enzyme catalysis and based on the publications:

S.K. Sadiq‡ (2020) Catalysts, Fine-tuning of sequence-specificity by near attack conformations in enzyme-catalyzed peptide hydrolysis, 10 (6) 684

Sadiq, S.K. ‡ and Coveney P.V. (2015). J Chem Theor Comput. Computing the role of near attack conformations in an enzyme-catalyzed nucleophilic bimolecular reaction. 11 (1), pp 316–324

Further information, notebooks and python scripts for analyzing this data set, including to reproduce the above publications can be found at:

https://github.com/kashifsadiq/hiv1pr-nacs

Please follow the instructions in the github to download and unpack the data.