Computing hydration free energies of small molecules with first principles accuracy

Authors: Moore, J. Harry, Cole, Daniel J., Csanyi, Gabor

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2405.18171

A foundation model for atomistic materials chemistry

Authors: Batatia, Ilyes, Benner, Philipp, Chiang, Yuan, Elena, Alin M., Kovács, Dávid P., Riebesell, Janosh, Advincula, Xavier R., Asta, Mark, Avaylon, Matthew, Baldwin, William J., Berger, Fabian, Bernstein, Noam, Bhowmik, Arghya, Blau, Samuel M., Cărare, Vlad, Darby, James P., De, Sandip, Della Pia, Flaviano, Deringer, Volker L., Elijošius, Rokas, El-Machachi, Zakariya, Falcioni, Fabio, Fako, Edvin, Ferrari, Andrea C., Genreith-Schriever, Annalena, George, Janine, Goodall, Rhys E. A., Grey, Clare P., Grigorev, Petr, Han, Shuang, Handley, Will, Heenen, Hendrik H., Hermansson, Kersti, Holm, Christian, Jaafar, Jad, Hofmann, Stephan, Jakob, Konstantin S., Jung, Hyunwook, Kapil, Venkat, Kaplan, Aaron D., Karimitari, Nima, Kermode, James R., Kroupa, Namu, Kullgren, Jolla, Kuner, Matthew C., Kuryla, Domantas, Liepuoniute, Guoda, Margraf, Johannes T., Magdău, Ioan-Bogdan, Michaelides, Angelos, Moore, J. Harry, Naik, Aakash A., Niblett, Samuel P., Norwood, Sam Walton, O'Neill, Niamh, Ortner, Christoph, Persson, Kristin A., Reuter, Karsten, Rosen, Andrew S., Schaaf, Lars L., Schran, Christoph, Shi, Benjamin X., Sivonxay, Eric, Stenczel, Tamás K., Svahn, Viktor, Sutton, Christopher, Swinburne, Thomas D., Tilly, Jules, van der Oord, Cas, Varga-Umbrich, Eszter, Vegge, Tejs, Vondrák, Martin, Wang, Yangshuai, Witt, William C., Zills, Fabian, Csányi, Gábor

Subject Terms: Physics - Chemical Physics, Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2401.00096

MACE-OFF: Transferable Short Range Machine Learning Force Fields for Organic Molecules

Authors: Kovács, Dávid Péter, Moore, J. Harry, Browning, Nicholas J., Batatia, Ilyes, Horton, Joshua T., Pu, Yixuan, Kapil, Venkat, Witt, William C., Magdău, Ioan-Bogdan, Cole, Daniel J., Csányi, Gábor

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2312.15211

Stereoselective Palladium‐Catalyzed C(sp3)−H Mono‐Arylation of Piperidines and Tetrahydropyrans with a C(4) Directing Group

Authors: Piticari, Amalia‐Sofia, Antermite, Daniele, Higham, Joe I., Moore, J. Harry, Webster, Matthew P., Bull, James A.

Source: Advanced synthesis & catalysis. 364(8):1488-1497

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100159760386.0x000001&indx=1&recIds=ETOCvdc_100159760386.0x000001

Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules

Authors: Moore, J Harry, Bauer, Matthias R, Guo, Jeff, Patronov, Atanas, Engkvist, Ola, Margreitter, Christian

Source: Bioinformatics. 38(21):4951-4952

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100163716309.0x000001&indx=1&recIds=ETOCvdc_100163716309.0x000001

Automated relative binding free energy calculations from SMILES to ΔΔG.

Authors: Moore, J. Harry¹ (AUTHOR), Margreitter, Christian¹ (AUTHOR), Janet, Jon Paul¹ (AUTHOR), Engkvist, Ola¹ (AUTHOR) ola.engkvist@astrazeneca.com, de Groot, Bert L.² (AUTHOR) bgroot@gwdg.de, Gapsys, Vytautas² (AUTHOR) vgapsys@gwdg.de

Source: Communications Chemistry. 4/27/2023, Vol. 6 Issue 1, p1-12. 12p.

Subject Terms: *BINDING energy, *DRUG discovery, *SMILING, *WORKFLOW

Stereoselective Palladium‐Catalyzed C(sp³)−H Mono‐Arylation of Piperidines and Tetrahydropyrans with a C(4) Directing Group.

Authors: Piticari, Amalia‐Sofia, Antermite, Daniele, Higham, Joe I., Moore, J. Harry, Webster, Matthew P., Bull, James A.

Source: Advanced Synthesis & Catalysis; 4/12/2022, Vol. 364 Issue 8, p1488-1497, 10p

Subject Terms: TETRAHYDROPYRANYL compounds, CARBOXYLIC acids, FUNCTIONAL groups, PIPERIDINE, LOW temperatures, ISOMERS