Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment.

Autor: Gogal, Rose A., Nessler, Aaron J., Thiel, Andrew C., Bernabe, Hernan V., Corrigan Grove, Rae A., Cousineau, Leah M., Litman, Jacob M., Miller, Jacob M., Qi, Guowei, Speranza, Matthew J., Tollefson, Mallory R., Fenn, Timothy D., Michaelson, Jacob J., Okada, Okimasa, Piquemal, Jean-Philip, Ponder, Jay W., Shen, Jana, Smith, Richard J. H., Yang, Wei, Ren, Pengyu

Publikováno v: Journal of Chemical Physics; 7/7/2024, Vol. 161 Issue 1, p1-21, 21p

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Crystal Polymorph Search in the NPT Ensemble via a Deposition/Sublimation Alchemical Path.

Autor: Nessler AJ; Department of Biomedical Engineering, University of Iowa, 103 South Capitol Street, 5601 Seamans Center for the Engineering Arts and Sciences, Iowa City, Iowa 52242, United States., Okada O; Sohyaku Innovative Research Division, Mitsubishi Tanabe Pharma Corporation, 1000 Kamoshida-cho, Aoba-ku, Yokohama, Kanagawa 227-0033, Japan., Kinoshita Y; Analytical Development, Pharmaceutical Sciences, Takeda Pharmaceutical Company Limited, 2-26-1, Muraoka-Higashi, Fujisawa 251-8555, Kanagawa, Japan., Nishimura K; Analytical Development, Pharmaceutical Sciences, Takeda Pharmaceutical Company Limited, 2-26-1, Muraoka-Higashi, Fujisawa 251-8555, Kanagawa, Japan., Nagata H; CMC Modality Technology Laboratories, Production Technology and Supply Chain Management Division, Mitsubishi Tanabe Pharma Corporation, Osaka 541-8505, Japan., Fukuzawa K; Graduate School of Pharmaceutical Sciences, Osaka University, 1-6 Yamadaoka, Suita, Osaka 565-0871, Japan., Yonemochi E; Department of Physical Chemistry, School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-ku, Tokyo 142-8501, Japan., Schnieders MJ; Department of Biomedical Engineering, University of Iowa, 103 South Capitol Street, 5601 Seamans Center for the Engineering Arts and Sciences, Iowa City, Iowa 52242, United States.; Department of Biochemistry, University of Iowa, 51 Newton Road, 4-403 Bowen Science Building, Iowa City, Iowa 52242, United States.

Publikováno v: Crystal growth & design [Cryst Growth Des] 2024 Mar 09; Vol. 24 (8), pp. 3205-3217. Date of Electronic Publication: 2024 Mar 09 (Print Publication: 2024).