المؤلفون: Maximilian P Niroomand, Luke Dicks, Edward O Pyzer-Knapp, David J Wales

المصدر: Machine Learning: Science and Technology, Vol 5, Iss 3, p 035025 (2024)

مصطلحات موضوعية: loss landscapes, Gaussian processes, machine learning, physics-inspired, Computer engineering. Computer hardware, TK7885-7895, Electronic computers. Computer science, QA75.5-76.95

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2632-2153

URL الوصول: https://doaj.org/article/9a8b06ce18e14414a0e560c5bef0cd84

المؤلفون: Michael C Prentiss, David J Wales, Peter G Wolynes

المصدر: PLoS Computational Biology, Vol 6, p e1000835 (2010)

مصطلحات موضوعية: Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: http://europepmc.org/articles/PMC2895632?pdf=render; https://doaj.org/toc/1553-734X; https://doaj.org/toc/1553-7358

URL الوصول: https://doaj.org/article/64e555c0464f4aa9829a49efa9b134cf

المؤلفون: Shiun-Jr Yang, David J. Wales, Esmae J. Woods, Graham R. Fleming

المصدر: Nature Communications, Vol 15, Iss 1, Pp 1-12 (2024)

مصطلحات موضوعية: Science

Relation: https://doi.org/10.1038/s41467-024-53138-z; https://doaj.org/toc/2041-1723; https://doaj.org/article/41f07c48d04941baaf3d75bf68ebb59a

الاتاحة: https://doi.org/10.1038/s41467-024-53138-z
https://doaj.org/article/41f07c48d04941baaf3d75bf68ebb59a

المؤلفون: Songda Li, Yize Xia, Yang Ou, Zhemin Wu, Zhu Jin, Liang Wang, Xiangju Meng, Zhong-Kang Han, Wentao Yuan, Ying Jiang, David J. Wales, Hangsheng Yang, Yong Wang

مصطلحات موضوعية: Medicine, Physiology, Biotechnology, Ecology, Space Science, Chemical Sciences not elsewhere classified, particle migration coalescence, different reaction conditions, dynamical simulations revealed, surface oxygen vacancies, metal valence states, density functional theory, 2 , 2 +, unusual valence state, including pd atoms, pd – tio, valence state, single atoms, catalysts revealed, noble metal, metal nanoparticles, unusual facet, pd species, pd nps, pd adatoms, targeted catalysts, surface lattice, specific interactions, results contrast

Relation: https://figshare.com/articles/journal_contribution/Unusual_Facet-Dependent_Sintering_in_Pd_TiO_sub_2_sub_Catalysts_Revealed_by_Theory_and_Experiment/25012293

الاتاحة: https://doi.org/10.1021/acscatal.3c05367.s001
https://figshare.com/articles/journal_contribution/Unusual_Facet-Dependent_Sintering_in_Pd_TiO_sub_2_sub_Catalysts_Revealed_by_Theory_and_Experiment/25012293

المؤلفون: Hugh G. A. Burton, Daniel Marti-Dafcik, David P. Tew, David J. Wales

Relation: https://doi.org/10.5281/zenodo.6784055; https://doi.org/10.5281/zenodo.8115215; oai:zenodo.org:8115215

الاتاحة: https://doi.org/10.5281/zenodo.8115215

المؤلفون: Nicy, David J. Wales

المصدر: International Journal of Molecular Sciences; Volume 24; Issue 13; Pages: 10613

مصطلحات موضوعية: energy landscapes, amyloid formation, hexapeptides, heat capacity

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Molecular Biophysics; https://dx.doi.org/10.3390/ijms241310613

الاتاحة: https://doi.org/10.3390/ijms241310613

المؤلفون: Nicy, Rosana Collepardo-Guevara, Jerelle A. Joseph, David J. Wales

المصدر: QRB Discovery, Vol 4 (2023)

مصطلحات موضوعية: energy landscapes, liquid-liquid phase separation, global optimisation, discrete path sampling, Biotechnology, TP248.13-248.65, Biology (General), QH301-705.5

Relation: https://www.cambridge.org/core/product/identifier/S2633289223000054/type/journal_article; https://doaj.org/toc/2633-2892; https://doaj.org/article/ecae0ed41b844dadbb733683e4b46173

الاتاحة: https://doi.org/10.1017/qrd.2023.5
https://doaj.org/article/ecae0ed41b844dadbb733683e4b46173

المؤلفون: Hugh G. A. Burton, Daniel Marti-Dafcik, David P. Tew, David J. Wales

المصدر: npj Quantum Information, Vol 9, Iss 1, Pp 1-8 (2023)

مصطلحات موضوعية: Physics, QC1-999, Electronic computers. Computer science, QA75.5-76.95

Relation: https://doi.org/10.1038/s41534-023-00744-2; https://doaj.org/toc/2056-6387; https://doaj.org/article/fd700656586d4a9ba43052b0da84b6b1

الاتاحة: https://doi.org/10.1038/s41534-023-00744-2
https://doaj.org/article/fd700656586d4a9ba43052b0da84b6b1

المؤلفون: Konstantin Röder, David J. Wales

المصدر: Frontiers in Molecular Biosciences, Vol 9 (2022)

مصطلحات موضوعية: energy landscapes, multiple functions, biomolecules, folding, disorder, structural heterogeneity, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fmolb.2022.820792/full; https://doaj.org/toc/2296-889X

URL الوصول: https://doaj.org/article/db524ecd8e8d4859812a2b1de0abc93d

المؤلفون: Hugh G. A. Burton, Daniel Marti-Dafcik, David P. Tew, David J. Wales

Relation: https://doi.org/10.5281/zenodo.6784055; https://doi.org/10.5281/zenodo.6784056; oai:zenodo.org:6784056

الاتاحة: https://doi.org/10.5281/zenodo.6784056

المؤلفون: Sabine C. Matysik (12003298), David J. Wales (246398), Stephen J. Jenkins (1296537)

مصطلحات موضوعية: Biochemistry, Cell Biology, Genetics, Molecular Biology, Biotechnology, Immunology, Hematology, Plant Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, one rotational sense, larger angular momentum, distinct adsorption geometries, chiral surfaces adsorption, chiral molecules desorbing, analyzed upon desorption, >- alanine molecules, chiral molecules, using first, trends would, enantiospecific sensors, dynamic diastereomerism, diastereomerism produces, chiral surface, >- cu

Relation: https://figshare.com/articles/journal_contribution/Dynamic_Diastereomerism_on_Chiral_Surfaces/21792713

الاتاحة: https://doi.org/10.1021/acs.jpcc.2c06351.s001

المؤلفون: Debayan Chakraborty (1328475), Atreyee Banerjee (10681148), David J. Wales (246398)

مصطلحات موضوعية: Biophysics, Biochemistry, Sociology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Intrinsic Conformational Landscape, Ac-Ser-NH 2, energy landscape theory, heat capacity profiles, kinetic, Ac-Ala-NH 2, microwave spectroscopy experiments, Side-Chain Polarity Modulates, side-chain polarity influences, peptide, preference

Relation: https://figshare.com/articles/journal_contribution/Side-Chain_Polarity_Modulates_the_Intrinsic_Conformational_Landscape_of_Model_Dipeptides/14681169

الاتاحة: https://doi.org/10.1021/acs.jpcb.1c02412.s001

المؤلفون: Evgeny Moerman (9874762), David Furman (416259), David J. Wales (246398)

مصطلحات موضوعية: Biophysics, Medicine, Biotechnology, Developmental Biology, Cancer, Infectious Diseases, Plant Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, ab initio simulations, constant-temperature reactive, quantum chemical calculations, ReaxFF parametrization, cluster, gas-phase species, species exhibit, temperature-dependent behavior, ReaxFF Reactive Force Field, reference calculations, energy technologies, force field, dynamics simulations

Relation: https://figshare.com/articles/journal_contribution/Development_of_ReaxFF_Reactive_Force_Field_for_Aqueous_Iron_Sulfur_Clusters_with_Applications_to_Stability_and_Reactivity_in_Water/14079976

الاتاحة: https://doi.org/10.1021/acs.jcim.0c01292.s001

المؤلفون: David F. Burke, Rosemary G. Mantell, Catherine E. Pitt, David J. Wales

المصدر: Frontiers in Chemistry, Vol 8 (2020)

مصطلحات موضوعية: energy landscape, rare event algorithms, influenza, membrane fusion, discrete path sampling, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/article/10.3389/fchem.2020.575195/full; https://doaj.org/toc/2296-2646

URL الوصول: https://doaj.org/article/5ea14dce66ae41479daea110a3d6840c

المؤلفون: Wing Ying Chow, Chris J. Forman, Dominique Bihan, Anna M. Puszkarska, Rakesh Rajan, David G. Reid, David A. Slatter, Lucy J. Colwell, David J. Wales, Richard W. Farndale, Melinda J. Duer

المصدر: Scientific Reports, Vol 8, Iss 1, Pp 1-13 (2018)

مصطلحات موضوعية: 13Cγ Chemical Shifts, Proline Ring, Collagen Model Peptides, Collagen Triple Helix, Backbone Dihedrals, Medicine, Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2045-2322

URL الوصول: https://doaj.org/article/eb22423885e3428eb990590955b04686

المؤلفون: Hugh G. A. Burton (7275476), David J. Wales (246398)

مصطلحات موضوعية: Biophysics, Medicine, Evolutionary Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, double-funnel structure, mean-field approximations, H 4 molecule, Electronic Structure Orbital-optimized, future development, SCF energy surface, SCF solutions, energy landscape methods, 3-21 G basis, optimization perspective, energy Landscapes, SCF energy landscape, SCF energy landscape changes, energy landscape, energy surfaces

Relation: https://figshare.com/articles/journal_contribution/Energy_Landscapes_for_Electronic_Structure/13491257

الاتاحة: https://doi.org/10.1021/acs.jctc.0c00772.s001

المؤلفون: Amirhossein Taghavi, Ivan Riveros, David J. Wales, Ilyas Yildirim

المصدر: J Chem Theory Comput

مصطلحات موضوعية: Pyrimidines, Purines, Nucleic Acid Conformation, RNA, Thermodynamics, DNA, Molecular Dynamics Simulation, Physical and Theoretical Chemistry, Dinucleoside Phosphates, Article, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2e049ceb7dd69ff5039b6cdb610a8cbb
https://doi.org/10.1021/acs.jctc.2c00178

المؤلفون: Esmae J. Woods, Deepti Kannan, Daniel J. Sharpe, Thomas D. Swinburne, David J. Wales

المساهمون: Woods, Esmae J [0000-0001-9614-0865], Kannan, Deepti [0000-0002-4416-8417], Sharpe, Daniel J [0000-0003-2079-2677], Swinburne, Thomas D [0000-0002-3255-4257], Wales, David J [0000-0002-3555-6645], Apollo - University of Cambridge Repository

المصدر: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 381

مصطلحات موضوعية: Rare Events, Graph Transformation, General Mathematics, General Engineering, General Physics and Astronomy, Dimensionality Reduction, Markov Chains, Energy Landscapes

وصف الملف: application/pdf; text/xml

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::144686fa901a3146f96cfd1e3ba0afa1
https://doi.org/10.1098/rsta.2022.0245

المؤلفون: null Nicy, David J. Wales

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::f6d7c40096824a51aab3f85c7eacedca
https://doi.org/10.1101/2023.05.17.541223

المؤلفون: null Nicy, Jerelle A Joseph, Rosana Collepardo-Guevara, David J. Wales

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::3ed5cb2a649c1e67fdb76cc1cab784a3
https://doi.org/10.1101/2023.05.05.539523