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Start Over Author "Ishchenko, Alexey" Journal journal of the american chemical society
1 results on '"Ishchenko, Alexey"'

1. SMoG: De novo design method based on simple, fast, and accurate free energy estimates. 2. Case studies in molecular design

Author

DeWitte, Robert S., Ishchenko, Alexey V., and Shakhnovich, Eugene I.

Subjects
Ligand binding (Biochemistry) -- Analysis, Solvation -- Analysis, Protein binding -- Methods, Molecular dynamics -- Analysis, Chemistry
Abstract

A small molecular growth program methodology was designed.Results have shown that through this design, individual optimized ligands can be generated ubiquitously. Various candidate leads were generated and screened according to the ease of synthesis, solubility, hydrogen bond formation, chemical affinity, and empirical measures of enthalpy by using Quanta/CHARMM.

Published
1997

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