Aaron J. Nessler
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View article: Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment
Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment Open
Force Field X (FFX) is an open-source software package for atomic resolution modeling of genetic variants and organic crystals that leverages advanced potential energy functions and experimental data. FFX currently consists of nine modular…
View article: Crystal Polymorph Search in the <i>NPT</i> Ensemble via a Deposition/Sublimation Alchemical Path
Crystal Polymorph Search in the <i>NPT</i> Ensemble via a Deposition/Sublimation Alchemical Path Open
The formulation of active pharmaceutical ingredients involves discovering stable crystal packing arrangements or polymorphs, each of which has distinct pharmaceutically relevant properties. Traditional experimental screening techniques uti…
View article: Progressive alignment of crystals: reproducible and efficient assessment of crystal structure similarity
Progressive alignment of crystals: reproducible and efficient assessment of crystal structure similarity Open
During in silico crystal structure prediction of organic molecules, millions of candidate structures are often generated. These candidates must be compared to remove duplicates prior to further analysis ( e.g. optimization with electronic …