Title : Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations.

Pub. Date : 2013 May 28

PMID : 23595060

1 Functional Relationships(s)
Compound Name
Protein Name
1 In this paper we calculate MM/GBSA energies with two generalised Born models for snapshots generated by the same methods or by explicit-solvent simulations for five synthetic N-acetyllactosamine derivatives binding to galectin-3. N-acetyllactosamine galectin 3 Homo sapiens