Predictive crystallography at scale: mapping, validating, and learning from 1000 crystal energy landscapes.

Autor: Taylor CR; School of Chemistry, University of Southampton, Southampton, SO17 1BJ, UK. g.m.day@soton.ac.uk., Butler PWV; School of Chemistry, University of Southampton, Southampton, SO17 1BJ, UK. g.m.day@soton.ac.uk., Day GM; School of Chemistry, University of Southampton, Southampton, SO17 1BJ, UK. g.m.day@soton.ac.uk.

Publikováno v: Faraday discussions [Faraday Discuss] 2024 Sep 20. Date of Electronic Publication: 2024 Sep 20.

The seventh blind test of crystal structure prediction: structure generation methods.

Autor: Hunnisett LM; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK., Nyman J; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK., Francia N; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK., Abraham NS; AbbVie Inc., Research & Development, 1 N Waukegan Road, North Chicago, IL 60064, USA., Adjiman CS; Department of Chemical Engineering, Sargent Centre for Process Systems Engineering and Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, UK., Aitipamula S; Institute of Sustainability for Chemicals, Energy and Environment (ISCE2), Agency for Science, Technology and Research (A*STAR), 1 Pesek Road, Jurong Island, Singapore 627833, Republic of Singapore., Alkhidir T; Green Chemistry and Materials Modelling Laboratory, Khalifa University of Science and Technology, PO Box 127788, Abu Dhabi, United Arab Emirates., Almehairbi M; Green Chemistry and Materials Modelling Laboratory, Khalifa University of Science and Technology, PO Box 127788, Abu Dhabi, United Arab Emirates., Anelli A; Roche Pharma Research and Early Development, Therapeutic Modalities, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd, Grenzacherstrasse 124, 4070 Basel, Switzerland., Anstine DM; Department of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, USA., Anthony JE; Department of Chemistry, University of Kentucky, Lexington, KY 40506, USA., Arnold JE; School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK., Bahrami F; Department of Chemistry, Faculty of Science, Science Boulevard, Ferdowsi University of Mashhad, Mashhad, Iran., Bellucci MA; XtalPi Inc., 245 Main Street, Cambridge, MA 02142, USA., Bhardwaj RM; AbbVie Inc., Research & Development, 1 N Waukegan Road, North Chicago, IL 60064, USA., Bier I; Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA., Bis JA; Catalent Pharma Solutions, 160 Pharma Drive, Morrisville, NC 27560, USA., Boese AD; University of Graz, Department of Chemistry, Heinrichstrasse 28, Graz, Austria., Bowskill DH; Department of Chemical Engineering, Sargent Centre for Process Systems Engineering and Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, UK., Bramley J; School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK., Brandenburg JG; Group Science and Technology Office, Merck KGaA, Frankfurter Str. 250, 64293 Darmstadt, Germany., Braun DE; University of Innsbruck, Institute of Pharmacy, Innrain 52c, A-6020 Innsbruck, Austria., Butler PWV; School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK., Cadden J; Institute of Sustainability for Chemicals, Energy and Environment (ISCE2), Agency for Science, Technology and Research (A*STAR), 1 Pesek Road, Jurong Island, Singapore 627833, Republic of Singapore., Carino S; Catalent Pharma Solutions, 160 Pharma Drive, Morrisville, NC 27560, USA., Chan EJ; Department of Chemistry, New York University, New York, NY 10003, USA., Chang C; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Cheng B; Institute of Science and Technology Austria, Klosterneuburg 3400, Austria., Clarke SM; Department of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada., Coles SJ; School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK., Cooper RI; Department of Chemistry, University of Oxford, 12 Mansfield Road, Oxford OX1 3TA, UK., Couch R; Catalent Pharma Solutions, 160 Pharma Drive, Morrisville, NC 27560, USA., Cuadrado R; School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK., Darden T; OpenEye Scientific Software, 9 Bisbee Court, Santa Fe, NM 87508, USA., Day GM; School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK., Dietrich H; Avant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany., Ding Y; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK., DiPasquale A; Genentech, Inc., 1 DNA Way, South San Francisco, CA 94080, USA., Dhokale B; Department of Chemistry, University of Wyoming, Laramie, Wyoming 82071, USA., van Eijck BP; University of Utrecht (Retired), Department of Crystal and Structural Chemistry, Padualaan 8, 3584 CH Utrecht, The Netherlands., Elsegood MRJ; Chemistry Department, Loughborough University, Loughborough LE11 3TU, UK., Firaha D; Avant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany., Fu W; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Fukuzawa K; Graduate School of Pharmaceutical Sciences, Osaka University, 1-6 Yamadaoka, Suita, Osaka 656-0871, Japan., Glover J; School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK., Goto H; Information and Media Center, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan., Greenwell C; XtalPi Inc., 245 Main Street, Cambridge, MA 02142, USA., Guo R; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK., Harter J; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK., Helfferich J; Avant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany., Hofmann DWM; CRS4, Loc. Piscina Mana 1, 09050 Pula, Italy., Hoja J; University of Graz, Department of Chemistry, Heinrichstrasse 28, Graz, Austria., Hone J; Syngenta Ltd, Jealott's Hill International Research Station, Berkshire, RG42 6EY, UK., Hong R; AbbVie Inc., Research & Development, 1 N Waukegan Road, North Chicago, IL 60064, USA., Hutchison G; Department of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, PA 15260, USA., Ikabata Y; Information and Media Center, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan., Isayev O; Department of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, USA., Ishaque O; Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA., Jain V; OpenEye Scientific Software, 9 Bisbee Court, Santa Fe, NM 87508, USA., Jin Y; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Jing A; Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA., Johnson ER; Department of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada., Jones I; Syngenta Ltd, Jealott's Hill International Research Station, Berkshire, RG42 6EY, UK., Jose KVJ; School of Chemistry, University of Hyderabad, Professor C.R. Rao Road, Gachibowli, Hyderabad, 500046 Telangana, India., Kabova EA; School of Pharmacy, University of Reading, Whiteknights, Reading, RG6 6AD, UK., Keates A; Syngenta Ltd, Jealott's Hill International Research Station, Berkshire, RG42 6EY, UK., Kelly PF; Chemistry Department, Loughborough University, Loughborough LE11 3TU, UK., Khakimov D; N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninskiy Prospekt 47, Moscow 119991, Russia., Konstantinopoulos S; Department of Chemical Engineering, Sargent Centre for Process Systems Engineering and Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, UK., Kuleshova LN; FlexCryst, Schleifweg 23, 91080 Uttenreuth, Germany., Li H; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Lin X; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., List A; University of Graz, Department of Chemistry, Heinrichstrasse 28, Graz, Austria., Liu C; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Liu YM; Avant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany., Liu Z; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Liu ZP; Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China., Lubach JW; Genentech, Inc., 1 DNA Way, South San Francisco, CA 94080, USA., Marom N; Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA., Maryewski AA; Skolkovo Institute of Science and Technology, Bolshoy Boulevard 30, 121205 Moscow, Russia., Matsui H; Graduate School of Organic Materials Science, Yamagata University, 4-3-16 Jonan, Yonezawa 992-8510, Yamagata, Japan., Mattei A; AbbVie Inc., Research & Development, 1 N Waukegan Road, North Chicago, IL 60064, USA., Mayo RA; Department of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada., Melkumov JW; Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA., Mohamed S; Green Chemistry and Materials Modelling Laboratory, Khalifa University of Science and Technology, PO Box 127788, Abu Dhabi, United Arab Emirates., Momenzadeh Abardeh Z; Skolkovo Institute of Science and Technology, Bolshoy Boulevard 30, 121205 Moscow, Russia., Muddana HS; OpenEye Scientific Software, 9 Bisbee Court, Santa Fe, NM 87508, USA., Nakayama N; CONFLEX Corporation, Shinagawa Center building 6F, 3-23-17 Takanawa, Minato-ku, Tokyo 108-0074, Japan., Nayal KS; Department of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, USA., Neumann MA; Avant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany., Nikhar R; Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA., Obata S; Information and Media Center, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan., O'Connor D; Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA., Oganov AR; Skolkovo Institute of Science and Technology, Bolshoy Boulevard 30, 121205 Moscow, Russia., Okuwaki K; School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-ku, Tokyo 142-8501, Japan., Otero-de-la-Roza A; Department of Analytical and Physical Chemistry, Faculty of Chemistry, University of Oviedo, Julián Clavería 8, 33006 Oviedo, Spain., Pantelides CC; Department of Chemical Engineering, Sargent Centre for Process Systems Engineering and Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, UK., Parkin S; Department of Chemistry, University of Kentucky, Lexington, KY 40506, USA., Pickard CJ; Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, UK., Pilia L; Department of Mechanical, Chemical and Materials Engineering, University of Cagliari, Via Marengo 2, 09123 Cagliari, Italy., Pivina T; N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninskiy Prospekt 47, Moscow 119991, Russia., Podeszwa R; Institute of Chemistry, University of Silesia in Katowice, Szkolna 9, 40-006 Katowice, Poland., Price AJA; Department of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada., Price LS; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK., Price SL; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK., Probert MR; School of Natural and Environmental Sciences, Newcastle University, Kings Road, Newcastle NE1 7RU, UK., Pulido A; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK., Ramteke GR; School of Chemistry, University of Hyderabad, Professor C.R. Rao Road, Gachibowli, Hyderabad, 500046 Telangana, India., Rehman AU; Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA., Reutzel-Edens SM; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK., Rogal J; Faculty of Physics, Freie Universität Berlin, Arnimallee 14, 14195 Berlin, Germany., Ross MJ; School of Pharmacy, University of Reading, Whiteknights, Reading, RG6 6AD, UK., Rumson AF; Department of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada., Sadiq G; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK., Saeed ZM; Green Chemistry and Materials Modelling Laboratory, Khalifa University of Science and Technology, PO Box 127788, Abu Dhabi, United Arab Emirates., Salimi A; Department of Chemistry, Faculty of Science, Science Boulevard, Ferdowsi University of Mashhad, Mashhad, Iran., Salvalaglio M; Department of Chemical Engineering, University College London, Torrington Place, London WC1E 7JE, UK., Sanders de Almada L; Department of Chemical Engineering, Sargent Centre for Process Systems Engineering and Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, UK., Sasikumar K; Avant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany., Sekharan S; Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA., Shang C; Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China., Shankland K; School of Pharmacy, University of Reading, Whiteknights, Reading, RG6 6AD, UK., Shinohara K; Graduate School of Organic Materials Science, Yamagata University, 4-3-16 Jonan, Yonezawa 992-8510, Yamagata, Japan., Shi B; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Shi X; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Skillman AG; Department of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada., Song H; Department of Chemistry, New York University, New York, NY 10003, USA., Strasser N; University of Graz, Department of Chemistry, Heinrichstrasse 28, Graz, Austria., van de Streek J; Avant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany., Sugden IJ; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK., Sun G; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Szalewicz K; Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA., Tan BI; Department of Chemical Engineering, Sargent Centre for Process Systems Engineering and Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, UK., Tan L; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Tarczynski F; Catalent Pharma Solutions, 160 Pharma Drive, Morrisville, NC 27560, USA., Taylor CR; School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK., Tkatchenko A; Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg City, Luxembourg., Tom R; Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA., Tuckerman ME; Courant Institute of Mathematical Sciences, New York University, New York, NY 10012, USA., Utsumi Y; School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-ku, Tokyo 142-8501, Japan., Vogt-Maranto L; Department of Chemistry, New York University, New York, NY 10003, USA., Weatherston J; School of Natural and Environmental Sciences, Newcastle University, Kings Road, Newcastle NE1 7RU, UK., Wilkinson LJ; Chemistry Department, Loughborough University, Loughborough LE11 3TU, UK., Willacy RD; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK., Wojtas L; Department of Chemistry, University of South Florida, USF Research Park, 3720 Spectrum Blvd, IDRB 202, Tampa, FL 33612 USA., Woollam GR; Novartis Pharma AG, Basel 4002, Switzerland., Yang Z; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Yonemochi E; School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-ku, Tokyo 142-8501, Japan., Yue X; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Zeng Q; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Zhang Y; Department of Chemical Engineering, Sargent Centre for Process Systems Engineering and Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, UK., Zhou T; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Zhou Y; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Zubatyuk R; Department of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, USA., Cole JC; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.

Publikováno v: Acta crystallographica Section B, Structural science, crystal engineering and materials [Acta Crystallogr B Struct Sci Cryst Eng Mater] 2024 Dec 01. Date of Electronic Publication: 2024 Dec 01.

Machine-Learned Potentials by Active Learning from Organic Crystal Structure Prediction Landscapes.

Autor: Butler PWV; School of Chemistry, University of Southampton, Southampton SO17 1BJ, U.K., Hafizi R; School of Chemistry, University of Southampton, Southampton SO17 1BJ, U.K., Day GM; School of Chemistry, University of Southampton, Southampton SO17 1BJ, U.K.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2024 Feb 08; Vol. 128 (5), pp. 945-957. Date of Electronic Publication: 2024 Jan 26.

Self-assembly of M 4 L 4 tetrahedral cages incorporating pendant P[double bond, length as m-dash]S and P[double bond, length as m-dash]Se functionalised ligands.

Autor: Butler PWV; Research School of Chemistry, Australian National University, Acton, Canberra, ACT, Australia., Kruger PE, Ward JS

Publikováno v: Chemical communications (Cambridge, England) [Chem Commun (Camb)] 2019 Aug 22; Vol. 55 (69), pp. 10304-10307.