The availability of {large|big|huge|massive|substantial|significant}, high-quality {data|information} sets is {crucial|essential|vital|critical|important} for artificial intelligence {design|style|design and style} and discovery in chemistry. {Despite|Regardless of|In spite of} the {essential|important|crucial|vital|necessary|critical} roles of solvents in chemistry, the {rapid|fast|speedy} computational {data|information} set generation of solution-phase molecular properties {at the|in the} quantum mechanical {level of|degree of|amount of} theory was previously hampered by the {complicated|complex|difficult} simulation {procedure|process}. {Software|Software program|Computer software|Application} toolkits {that can|that may|that will|that could|which will|which can} automate the {procedure|process} to {set up|setup} high-throughput explicit-solvent quantum chemistry (QC) calculations for arbitrary solutes and solvents in an open-source framework are {still|nonetheless|nevertheless} lacking. We {developed|created} AutoSolvate, an open-source toolkit to streamline the workflow for QC calculation of explicitly solvated molecules. It automates the solvated-structure generation, force field fitting, configuration sampling, {and the|and also the|as well as the|along with the|plus the} final extraction of microsolvated cluster structures that QC packages can readily use to predict molecular properties of interest. AutoSolvate is {available|accessible|obtainable|offered|readily available|out there} {through|via|by means of|by way of} {both|each} a command line interface {and a|along with a|as well as a|plus a|and also a|in addition to a} graphical user interface, {making|creating|producing|generating} it accessible {to the|towards the|for the} broader scientific {community|neighborhood}. {To improve|To enhance} the {quality|high quality|top quality|good quality|excellent|high-quality} {of the|from the|in the|on the|with the|of your} initial structures generated by AutoSolvate, we investigated the dependence of solute-solvent closeness on solute/solvent identities and {trained|educated} a machine {learning|studying|understanding|finding out|mastering} model to predict the closeness and guide initial structure generation. {Finally|Lastly|Ultimately}, we tested the capability of AutoSolvate for {rapid|fast|speedy} {data|information} set curation by calculating the outer-sphere reorganization {energy|power} of {a large|a sizable|a big} {data|information} set of 166 redox couples, which demonstrated the {promise|guarantee} {of the|from the|in the|on the|with the|of your} AutoSolvate package for chemical discovery efforts. Price of Benzaldoxime Price of (6S)-Hexahydro-1,4-oxazepin-6-ol PMID:35954127
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