المؤلفون: Niroomand, MP, Morgan, JWR, Cafolla, CT, Wales, DJ

المساهمون: Niroomand, MP [0000-0002-7189-0456], Cafolla, CT [0000-0003-2021-974X], Wales, DJ [0000-0002-3555-6645], Apollo - University of Cambridge Repository

المصدر: Machine Learning: Science and Technology. 3:025004

مصطلحات موضوعية: Human-Computer Interaction, Artificial Intelligence, ensemble learning, interpretability, loss function landscape, Software, theoretical chemistry

وصف الملف: text/xml; application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e3a6afffa172af517bf8a6823ec0a000
https://doi.org/10.1088/2632-2153/ac64e6

المؤلفون: Morgan, JWR, Mehta, D, Wales, DJ

مصطلحات موضوعية: 0303 Macromolecular and Materials Chemistry, 3. Good health

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::2e45ce142c671ad4db84e71a97fc4514

المؤلفون: David J. Wales, John W. R. Morgan, Scott W. Olesen, Halim Kusumaatmaja, B. J. Sutherland

المساهمون: Olesen, SW [0000-0001-5400-4945], Kusumaatmaja, H [0000-0002-3392-9479], Morgan, JWR [0000-0002-9157-9278], Wales, DJ [0000-0002-3555-6645], Apollo - University of Cambridge Repository

المصدر: Soft matter, 2019, Vol.15(40), pp.8147-8155 [Peer Reviewed Journal]

مصطلحات موضوعية: Materials science, Scale (ratio), FOS: Physical sciences, 02 engineering and technology, Condensed Matter - Soft Condensed Matter, 010402 general chemistry, Container (type theory), 01 natural sciences, Rod, Single site, Physics - Chemical Physics, Phase diagram, Chemical Physics (physics.chem-ph), 3403 Macromolecular and Materials Chemistry, 34 Chemical Sciences, General Chemistry, Computational Physics (physics.comp-ph), 021001 nanoscience & nanotechnology, Condensed Matter Physics, 0104 chemical sciences, Membrane, Chemical physics, Soft Condensed Matter (cond-mat.soft), Twist angle, 0210 nano-technology, Chirality (chemistry), Physics - Computational Physics, 51 Physical Sciences

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d9c42d415dfed29aa5814ef504aa51f4

المؤلفون: Nicy; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Morgan JWR; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Wales DJ; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.

المصدر: The Journal of chemical physics [J Chem Phys] 2024 Aug 07; Vol. 161 (5).

نوع المنشور: Journal Article

بيانات الدورية: Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: PubMed not MEDLINE; MEDLINE

المؤلفون: Wesołowski PA; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK. Electronic address: paw61@cam.ac.uk., Sieradzan AK; Faculty of Chemistry, Gdansk University, Wita Stwosza 63, 80-308 Gdańsk, Poland., Winnicki MJ; Faculty of Chemistry, Gdansk University, Wita Stwosza 63, 80-308 Gdańsk, Poland; Oklahoma Medical Research Foundation, 825 NE 13th St., Oklahoma City, OK 73104, USA; Intercollegiate Faculty of Biotechnology, University of Gdańsk and the Medical University of Gdańsk, Abrahama 58, 80-307 Gdańsk, Poland., Morgan JWR; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK; Downing College, University of Cambridge, Regent St., Cambridge CB2 1DQ, UK., Wales DJ; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK. Electronic address: dw34@cam.ac.uk.

المصدر: Biophysical chemistry [Biophys Chem] 2023 Dec; Vol. 303, pp. 107107. Date of Electronic Publication: 2023 Sep 12.

نوع المنشور: Journal Article; Research Support, Non-U.S. Gov't

بيانات الدورية: Publisher: Elsevier Science B.V Country of Publication: Netherlands NLM ID: 0403171 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4200 (Electronic) Linking ISSN: 03014622 NLM ISO Abbreviation: Biophys Chem Subsets: MEDLINE

مواضيع طبية MeSH: Proteins*/chemistry , Software*, Protein Conformation ; Protein Structure, Secondary ; Thermodynamics ; Molecular Dynamics Simulation

المؤلفون: Csányi G; Department of Engineering, Trumpington Street, Cambridge CB2 1PZ, United Kingdom., Morgan JWR; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Wales DJ; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.

المصدر: The Journal of chemical physics [J Chem Phys] 2023 Sep 14; Vol. 159 (10).

نوع المنشور: Journal Article

بيانات الدورية: Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: PubMed not MEDLINE; MEDLINE

المؤلفون: Pracht P; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Morgan JWR; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Wales DJ; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.

المصدر: The Journal of chemical physics [J Chem Phys] 2023 Aug 14; Vol. 159 (6).

نوع المنشور: Journal Article

بيانات الدورية: Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: PubMed not MEDLINE; MEDLINE

المؤلفون: Qi G; Department of Chemistry, University of Cambridge, Lensfield Road, CambridgeCB2 1EW, U.K., Vrettas MD; Department of Pharmacy, University of Naples Federico II, 80131Naples, Italy., Biancaniello C; Department of Pharmacy, University of Naples Federico II, 80131Naples, Italy., Sanz-Hernandez M; Department of Life Sciences, Imperial College London, South Kensington, LondonSW7 2AZ, U.K., Cafolla CT; Department of Chemistry, University of Cambridge, Lensfield Road, CambridgeCB2 1EW, U.K., Morgan JWR; Department of Chemistry, University of Cambridge, Lensfield Road, CambridgeCB2 1EW, U.K., Wang Y; Department of Chemistry, University of Cambridge, Lensfield Road, CambridgeCB2 1EW, U.K., De Simone A; Department of Pharmacy, University of Naples Federico II, 80131Naples, Italy., Wales DJ; Department of Chemistry, University of Cambridge, Lensfield Road, CambridgeCB2 1EW, U.K.

المصدر: Journal of chemical theory and computation [J Chem Theory Comput] 2022 Dec 13; Vol. 18 (12), pp. 7733-7750. Date of Electronic Publication: 2022 Nov 17.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE

مواضيع طبية MeSH: Proteins*/chemistry , Molecular Dynamics Simulation*, Protein Conformation ; Magnetic Resonance Spectroscopy ; Nuclear Magnetic Resonance, Biomolecular/methods

المؤلفون: Morgan JWR; University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Glotzer SC; Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA.

المصدر: The Journal of chemical physics [J Chem Phys] 2020 Jan 07; Vol. 152 (1), pp. 014106.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: PubMed not MEDLINE; MEDLINE

المؤلفون: Sutherland BJ; Physical & Theoretical Chemistry Laboratory, South Parks Road, Oxford OX1 3QZ, UK., Olesen SW; Harvard T. H. Chan School of Public Health, 677 Huntington Avenue, Boston, MA 02115, USA., Kusumaatmaja H; Department of Physics, University of Durham, South Road, Durham, DH1 3LE, UK. halim.kusumaatmaja@durham.ac.uk., Morgan JWR; University Chemical Laboratories, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK. dw34@cam.ac.uk., Wales DJ; University Chemical Laboratories, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK. dw34@cam.ac.uk.

المصدر: Soft matter [Soft Matter] 2019 Oct 28; Vol. 15 (40), pp. 8147-8155. Date of Electronic Publication: 2019 Oct 07.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101295070 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1744-6848 (Electronic) Linking ISSN: 1744683X NLM ISO Abbreviation: Soft Matter Subsets: PubMed not MEDLINE; MEDLINE