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1دورية أكاديمية
المؤلفون: Marwin H. S. Segler, Thierry Kogej, Christian Tyrchan, Mark P. Waller
المصدر: ACS Central Science, Vol 4, Iss 1, Pp 120-131 (2017)
وصف الملف: electronic resource
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المؤلفون: Malgorzata Biczysko, Pavel V. Afonine, Oleg V. Sobolev, Lum Wang, Mark P. Waller, Nigel W. Moriarty, Holger Kruse
المصدر: Acta Crystallographica Section D Structural Biology. 76:1184-1191
مصطلحات موضوعية: Models, Molecular, 0303 health sciences, 010304 chemical physics, Protein Conformation, Cryo-electron microscopy, Computer science, Cryoelectron Microscopy, Resolution (electron density), Protein Data Bank (RCSB PDB), Ab initio, Proteins, Crystallography, X-Ray, 01 natural sciences, Computational science, 03 medical and health sciences, Chain (algebraic topology), Structural Biology, Robustness (computer science), 0103 physical sciences, Atomic model, Quantum, Algorithms, Software, 030304 developmental biology
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المؤلفون: Mark P. Waller, Min Zheng, Nigel W. Moriarty, Pavel V. Afonine, Yanting Xu, Alexandre Urzhumtsev, Holger Kruse, Malgorzata Biczysko
المصدر: Acta Crystallographica Section D Structural Biology. 76:41-50
مصطلحات موضوعية: Models, Molecular, Crystallographic point group, Graph based clustering, Protein Conformation, Cryo-electron microscopy, Computer science, Protein Data Bank (RCSB PDB), Space group, Receptors, Cell Surface, Crystallography, X-Ray, Structural Biology, Protein model, Calcium Channels, Algorithm, Quantum, Software
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المؤلفون: Nigel W. Moriarty, Oleg V. Sobolev, Lum Wang, Malgorzata Biczysko, Holger Kruse, Pavel V. Afonine, Mark P. Waller
مصطلحات موضوعية: Range (mathematics), Chain (algebraic topology), Computer science, Cryo-electron microscopy, Robustness (computer science), Resolution (electron density), Ab initio, Atomic model, Algorithm, Quantum
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::9345eb8645373b5880f669487b02348c
https://doi.org/10.1101/2020.05.25.115386 -
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المؤلفون: Mark P. Waller, Min Zheng
المصدر: Journal of Computational Chemistry. 39:799-806
مصطلحات موضوعية: Physics, 010304 chemical physics, Application programming interface, Density gradient, Graph theory, General Chemistry, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Set (abstract data type), Computational Mathematics, 0103 physical sciences, Core (graph theory), Graph (abstract data type), Exponential decay, Biological system, Clustering coefficient
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7دورية أكاديمية
المؤلفون: Marwin H. S. Segler, Mike Preuss, Mark P. Waller
المصدر: Nature, Nature. 555(7698):604-610
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المؤلفون: Thierry Kogej, Mark P. Waller, Christian Tyrchan, Marwin H. S. Segler
المصدر: ACS Central Science, Vol 4, Iss 1, Pp 120-131 (2017)
ACS Central Scienceمصطلحات موضوعية: 0301 basic medicine, Drug discovery, Computer science, General Chemical Engineering, General Chemistry, Computational biology, Bioinformatics, lcsh:Chemistry, 03 medical and health sciences, 030104 developmental biology, Recurrent neural network, lcsh:QD1-999, Biological target, Molecule, Language model, Design cycle, Function (biology), Research Article
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المصدر: Computational and Theoretical Chemistry. 1111:69-81
مصطلحات موضوعية: 010304 chemical physics, Chemistry, Binary number, 010402 general chemistry, Condensed Matter Physics, 01 natural sciences, Biochemistry, Chemical reaction, Tabu search, 0104 chemical sciences, Set (abstract data type), Maxima and minima, 0103 physical sciences, Potential energy surface, Degree of similarity, Physical and Theoretical Chemistry, Biological system, Global optimization
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المؤلفون: Marwin H. S. Segler, Mark P. Waller
المصدر: Chemistry - A European Journal. 23:6118-6128
مصطلحات موضوعية: Theoretical computer science, 010405 organic chemistry, Chemistry, Organic Chemistry, Binary number, General Chemistry, 010402 general chemistry, computer.software_genre, 01 natural sciences, Chemical reaction, Local structure, Catalysis, Expert system, 0104 chemical sciences, Time frame, Knowledge graph, Graph (abstract data type), computer