MC_EnsembleCompletness. In this study we compare the three algorithms for the generation of conformer ensembles Biovia BEST, Schrödinger Prime macrocycle sampling (PMM) and Conformator (CONF) form the University of Hamburg, with ensembles derived for exhaustive molecular dynamics simulations applied to a dataset of 7 small macrocycles in two charge states and three solvents.

Problem

The full read on this project is a sign-in away — what it solves, who it serves, and where it sits in the market.

Audience

The full read on this project is a sign-in away — what it solves, who it serves, and where it sits in the market.

Market

The full read on this project is a sign-in away — what it solves, who it serves, and where it sits in the market.

Pricing

The full read on this project is a sign-in away — what it solves, who it serves, and where it sits in the market.