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Material Type: Artigo
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MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculationsCárdenas, Gustavo ; Lucia‐Tamudo, Jesús ; Mateo‐delaFuente, Henar ; Palmisano, Vito F. ; Anguita‐Ortiz, Nuria ; Ruano, Lorena ; Pérez‐Barcia, Álvaro ; Díaz‐Tendero, Sergio ; Mandado, Marcos ; Nogueira, Juan J.Journal of computational chemistry, 2023-02, Vol.44 (4), p.516-533 [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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Material Type: Artigo
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High‐throughput quantum‐mechanics/molecular‐mechanics (ONIOM) macromolecular crystallographic refinement with PHENIX/DivCon: the impact of mixed Hamiltonian methods on ligand and protein structureBorbulevych, Oleg ; Martin, Roger I. ; Westerhoff, Lance M.Acta crystallographica. Section D, Biological crystallography., 2018-11, Vol.74 (11), p.1063-1077 [Periódico revisado por pares]5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of CrystallographyTexto completo disponível |
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Material Type: Artigo
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Mechanics Design in Cellulose‐Enabled High‐Performance Functional MaterialsRay, Upamanyu ; Zhu, Shuze ; Pang, Zhenqian ; Li, TengAdvanced materials (Weinheim), 2021-07, Vol.33 (28), p.e2002504-n/a [Periódico revisado por pares]Weinheim: Wiley Subscription Services, IncTexto completo disponível |
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Material Type: Artigo
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Hydrogel Adhesion: A Supramolecular Synergy of Chemistry, Topology, and MechanicsYang, Jiawei ; Bai, Ruobing ; Chen, Baohong ; Suo, ZhigangAdvanced functional materials, 2020-01, Vol.30 (2), p.n/a [Periódico revisado por pares]Hoboken: Wiley Subscription Services, IncTexto completo disponível |
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Material Type: Artigo
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Design, Fabrication, and Mechanics of 3D Micro‐/NanolatticesZhang, Xuan ; Wang, Yujia ; Ding, Bin ; Li, XiaoyanSmall (Weinheim an der Bergstrasse, Germany), 2020-04, Vol.16 (15), p.e1902842-n/a [Periódico revisado por pares]Germany: Wiley Subscription Services, IncTexto completo disponível |
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Material Type: Artigo
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CO bonding in hexa‐ and pentacoordinate carboxy‐neuroglobin: A quantum mechanics/molecular mechanics and local vibrational mode studyFreindorf, Marek ; Delgado, Alexis Antoinette Ann ; Kraka, ElfiJournal of computational chemistry, 2022-09, Vol.43 (25), p.1725-1746 [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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Material Type: Artigo
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Highly Elastic and Ultratough Hybrid Ionic–Covalent Hydrogels with Tunable Structures and MechanicsYang, Yanyu ; Wang, Xing ; Yang, Fei ; Wang, Luning ; Wu, DechengAdvanced materials (Weinheim), 2018-05, Vol.30 (18), p.e1707071-n/a [Periódico revisado por pares]Germany: Wiley Subscription Services, IncTexto completo disponível |
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Material Type: Artigo
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Quantum Mechanics/Molecular Mechanics Studies on the Mechanism of Action of Cofactor Pyridoxal 5′-Phosphate in Ornithine 4,5-AminomutasePang, Jiayun ; Scrutton, Nigel S. ; Sutcliffe, Michael J.Chemistry : a European journal, 2014-09, Vol.20 (36), p.11390-11401 [Periódico revisado por pares]Weinheim: WILEY-VCH VerlagTexto completo disponível |
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Material Type: Artigo
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Evolution from S3 to S4 States of the Oxygen‐Evolving Complex in Photosystem II Monitored by Quantum Mechanics/Molecular Mechanics (QM/MM) DynamicsNarzi, Daniele ; Capone, Matteo ; Bovi, Daniele ; Guidoni, LeonardoChemistry : a European journal, 2018-07, Vol.24 (42), p.10820-10828 [Periódico revisado por pares]Weinheim: Wiley Subscription Services, IncTexto completo disponível |
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Material Type: Artigo
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In‐Plane Deformation Mechanics for Highly Stretchable ElectronicsSu, Yewang ; Ping, Xuecheng ; Yu, Ki Jun ; Lee, Jung Woo ; Fan, Jonathan A. ; Wang, Bo ; Li, Ming ; Li, Rui ; Harburg, Daniel V. ; Huang, YongAn ; Yu, Cunjiang ; Mao, Shimin ; Shim, Jaehoun ; Yang, Qinglin ; Lee, Pei‐Yin ; Armonas, Agne ; Choi, Ki‐Joong ; Yang, Yichen ; Paik, Ungyu ; Chang, Tammy ; Dawidczyk, Thomas J. ; Huang, Yonggang ; Wang, Shuodao ; Rogers, John A.Advanced materials (Weinheim), 2017-02, Vol.29 (8), p.np-n/a [Periódico revisado por pares]Germany: Wiley Subscription Services, IncTexto completo disponível |