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1دورية أكاديمية
المؤلفون: Dominique A. Wappett, Lars Goerigk
مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Physiology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, without dispersion corrections, separated hybrids ωb97m, double hybrids sos0, dispersion corrections improve, density functional approximations, d3 ( bj, closed shell systems, calculate reference values, averaged mean absolute, >)- based approaches, whole set based, robust across many, new benchmark set, results across, mme55 set, benchmark set, system sizes, strong performer, reliable compromise, metalloenzyme reactions, jacob ’, enzyme energetics
الإتاحة: https://doi.org/10.1021/acs.jctc.3c00558.s001Test
https://figshare.com/articles/journal_contribution/Benchmarking_Density_Functional_Theory_Methods_for_Metalloenzyme_Reactions_The_Introduction_of_the_MME55_Set/24535093Test -
2دورية أكاديمية
المؤلفون: Johannes Hoja, Alexander List, A. Daniel Boese
مصطلحات موضوعية: Biophysics, Biochemistry, Neuroscience, Biotechnology, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, x23 benchmark set, often prohibitively expensive, hence cell volumes, gradient approximation functional, enable energy corrections, expensive periodic calculations, harmonic vibrational properties, multimer embedding approach, vibrational properties, periodic high, embedding multimers, embedding methods, well captured, trimer interactions, relevant systems, molecular crystals, might also, level method, lattice constants, drug design, dimer level, dimer interactions, crystal engineering
الإتاحة: https://doi.org/10.1021/acs.jctc.3c01082.s001Test
https://figshare.com/articles/journal_contribution/Multimer_Embedding_Approach_for_Molecular_Crystals_up_to_Harmonic_Vibrational_Properties/24852416Test -
3دورية أكاديمية
المؤلفون: Mathilde Goullieux, Vincent Zoete, Ute F. Röhrig
مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Molecular Biology, Pharmacology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, rmsd ≤ 1, previous studies resulted, attracting cavities due, 71 vs 55, 2 main protease, stringent success criterion, 8 chemical reactions, 76 covalent complexes, covalent docking procedure, docking benchmark set, step covalent docking, challenging test set, covalent ligand binding, covalent drugs, covalent bond, success rate, step mechanism, ligand binding, chemical reaction, 304 complexes, ligand docking, docking algorithms
الإتاحة: https://doi.org/10.1021/acs.jcim.3c01055.s001Test
https://figshare.com/articles/journal_contribution/Two-Step_Covalent_Docking_with_Attracting_Cavities/24735368Test -
4دورية أكاديمية
مصطلحات موضوعية: ddc:540, coupled-cluster, benchmark set, ab-initio, density, energy
وصف الملف: application/pdf
العلاقة: ESSN:1463-9084; https://oa.tib.eu/renate/handle/123456789/12269Test; http://dx.doi.org/10.34657/11301Test
الإتاحة: https://doi.org/10.34657/1130110.1039/d2cp05056kTest
https://oa.tib.eu/renate/handle/123456789/12269Test -
5تقرير
مصطلحات موضوعية: PoseBusters, PDB, Protein-ligand complexes, Docking, Crystal structures, Astex Diverse set, PoseBusters Benchmark set
العلاقة: https://github.com/schrodinger/pymol-open-sourceTest; https://zenodo.org/record/8278563Test; https://doi.org/10.48550/arXiv.2308.05777Test; oai:zenodo.org:8278563
الإتاحة: https://doi.org/10.48550/arXiv.2308.05777Test
https://doi.org/10.1093/nar/28.1.235Test
https://doi.org/10.1021/jm061277yTest
https://doi.org/10.1371/journal.pcbi.1005575Test
https://doi.org/10.5281/zenodo.7671152Test
https://zenodo.org/record/8278563Test -
6دورية أكاديمية
المؤلفون: Narmin Ghaffari Laleh (12047520), Chiara Maria Lavinia Loeffler (12047523), Julia Grajek (12047526), Kateřina Staňková (9745618), Alexander T. Pearson (4781601), Hannah Sophie Muti (12047529), Christian Trautwein (64353), Heiko Enderling (541870), Jan Poleszczuk (417601), Jakob Nikolas Kather (3809836)
مصطلحات موضوعية: Biotechnology, Ecology, Immunology, Cancer, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Information Systems not elsewhere classified, broad practical implications, simplest textbook models, models could potentially, differential equation models, classical textbook models, classical mathematical models, predicting treatment outcome, tumor volume measurements, gompertz models yield, first benchmark set, general gompertz model, six classical models, several models provide, gompertz model providing, final treatment response, early treatment data, human tumor growth, immunotherapy p, patients undergoing chemotherapy, tumor growth, nuanced models, art models, treatment scheduling
العلاقة: https://figshare.com/articles/journal_contribution/The_original_data_sharing_request_/19125246Test
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7تقرير
المؤلفون: Wang, Li Xiang, Wen, LongFei, Tian, Rong, 冯春
المساهمون: Wen, Long-Fei
مصطلحات موضوعية: Improved XFEM (IXFEM), Level set templated cover cutting method (LSTCCM), Fully extra-DOF-free enrichment, Adaptive interaction integral, Competing crack growth, Benchmark set, FINITE-ELEMENT-METHOD, DISCONTINUITY EMBEDDED APPROACH, DYNAMIC CRACK, MESHFREE METHOD, X-FEM, GROWTH, FRACTURE, COALESCENCE, SIMULATION, PARTITION, Engineering, Mathematics, Mechanics, Multidisciplinary, Interdisciplinary Applications, 一类
العلاقة: COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING; http://dspace.imech.ac.cn/handle/311007/94741Test; http://dspace.imech.ac.cn/handle/311007/94742Test
الإتاحة: https://doi.org/10.1016/j.cma.2024.116791Test
http://dspace.imech.ac.cn/handle/311007/94741Test
http://dspace.imech.ac.cn/handle/311007/94742Test -
8دورية أكاديمية
مصطلحات موضوعية: Biochemistry, Mental Health, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, vector combination method, molar ratio information, high recovery stress, large compositional space, discover new materials, abundant drug source, limited data available, large data set, g sub, enhanced ml approach, hidden space, drug molecules, benchmark set, >< sub, new tsmps, using ml, useful tool, tsmp target, tsmp field, triggered safely, thermoset polymers, pretraining process, morgan encoding, highly desired, grand challenge
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9دورية أكاديمية
المؤلفون: Viki Kumar Prasad (3368405), Zhipeng Pei (11844155), Simon Edelmann (11844158), Alberto Otero-de-la-Roza (1299720), Gino A. DiLabio (1274490)
مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Genetics, Molecular Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, nine types common, locating transition states, density functional approximations, relatively large systems, quality benchmark sets, previous benchmark sets, density functional theory, reaction energies based, relatively large size, accurate reaction energies, present two applications, diverse benchmark set, assess methods regarding, reaction energies, diverse set, reasonably large, two properties, reaction mechanisms, cluster theory, accurate enough, useful tool, reference data, recent advances
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10دورية أكاديمية
مصطلحات موضوعية: Uncategorized, Science & Technology, Physical Sciences, Chemistry, Multidisciplinary, STABILITY-CONSTANTS, SELECTIVE DETECTION, BENCHMARK SET, AMINO-ACIDS, COMPLEXES, PROBE, GLUTATHIONE, CYSTEINE, IONS, HG2+
الإتاحة: https://doi.org/10.26181/5fb74fe1f1237Test
https://figshare.com/articles/journal_contribution/A_coumarin_derivative-Cu_sup_2_sup_complex-based_fluorescent_chemosensor_for_detection_of_biothiols/13264604Test