. Author manuscript; available in PMC: 2023 Feb 19.

Published in final edited form as: J Comput Aided Mol Des. 2022 Aug 19;36(8):563–574. doi: 10.1007/s10822-022-00472-3

Table 4.

Covalent Bond Grid Potential for Different Reaction Types

Reaction Type	r₁, Å	r₂, Å	E _max , kcal/mol
Addition to aldehyde	1.5	4.5	−10
Disulfide bond formation	0	3.5	−10
Addition to ketone	0	5	−10
Michael addition	0	4.5	−10
Addition to nitrile	1.5	4	−10
Nucleophilic substitution	1	5	−7.5
Ring opening	1	5	−10