Macrocycle Conformational Sampling by DFT-D3/COSMO-RS Methodology

Gutten, O; Bim, D; Rezac, J; Rulisek, L

Rulisek, L (reprint author), Czech Acad Sci, Inst Organ Chem & Biochem, Gilead Sci Res Ctr, Flemingovo Namesti 2, Prague 16610 6, Czech Republic.

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2018; 58 (1): 48

Abstract

To find and calibrate a robust and reliable computational protocol for mapping conformational space of medium-sized molecules, exhaustive conformation......

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