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Material Type: Artigo
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DNA origami nano-mechanicsJi, Jiahao ; Karna, Deepak ; Mao, HanbinChemical Society reviews, 2021-11, Vol.5 (21), p.11966-11978 [Periódico revisado por pares]England: Royal Society of ChemistryTexto completo disponível |
2 |
Material Type: Artigo
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A quantum mechanics and molecular mechanics study of bis-thiosemicarbazones with strong antiplasmodial properties as Fe()-selective chelators and inhibitors of hemozoin formationNkungli, Nyiang Kennet ; Aponglen, Godfred Ayimele ; Tasheh, Stanley Numbonui ; Hassan, Abrar Ul ; Ghogomu, Julius NumbonuiNew journal of chemistry, 2024-03, Vol.48 (13), p.5636-5648 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |
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Material Type: Artigo
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Theoretical investigations of a platinum-water interface using quantum-mechanics-molecular-mechanics based molecular dynamics simulationsHardikar, R. P ; Mondal, Unmesh ; Thakkar, Foram M ; Roy, Sudip ; Ghosh, PrasenjitPhysical chemistry chemical physics : PCCP, 2019-11, Vol.21 (44), p.24345-24353 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |
4 |
Material Type: Artigo
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Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F− + CH3I reaction in aqueous solutionLiu, Peng ; Zhang, Jingxue ; Wang, DunyouPhysical chemistry chemical physics : PCCP, 2017-06, Vol.19 (22), p.14358-14365 [Periódico revisado por pares]Texto completo disponível |
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Material Type: Artigo
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The mechanics of tessellations - bioinspired strategies for fracture resistanceFratzl, Peter ; Kolednik, Otmar ; Fischer, F. Dieter ; Dean, Mason NChemical Society reviews, 2016-01, Vol.45 (2), p.252-267 [Periódico revisado por pares]EnglandTexto completo disponível |
6 |
Material Type: Artigo
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Nanoscale mechanics of microgel particlesAufderhorst-Roberts, Anders ; Baker, Daniel ; Foster, Richard J ; Cayre, Olivier ; Mattsson, Johan ; Connell, Simon DNanoscale, 2018-01, Vol.10 (34), p.16050-16061 [Periódico revisado por pares]England: Royal Society of ChemistryTexto completo disponível |
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Material Type: Artigo
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Quantum mechanics/molecular mechanics studies on the excited-state decay mechanisms of cytidine aza-analogues: 5-azacytidine and 2′-deoxy-5-azacytidine in aqueous solutionChang, Xue-Ping ; Fan, Feng-Ran ; Zhang, Teng-Shuo ; Xie, Bin-BinPhysical chemistry chemical physics : PCCP, 2023-10, Vol.25 (38), p.26258-26269 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |
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Material Type: Artigo
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Mechanics of 2D material bubblesCui, Xuwei ; Liu, Luqi ; Dong, Wenlong ; Zhou, Yekai ; Zhang, ZhongNano research, 2023-12, Vol.16 (12), p.13434-13449 [Periódico revisado por pares]Beijing: Tsinghua University PressTexto completo disponível |
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Material Type: Artigo
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An assessment of water placement algorithms in quantum mechanics/molecular mechanics modeling: the case of rhodopsins' first spectral absorption band maximaNikolaev, Dmitrii M ; Shtyrov, Andrey A ; Mereshchenko, Andrey S ; Panov, Maxim S ; Tveryanovich, Yuri S ; Ryazantsev, Mikhail NPhysical chemistry chemical physics : PCCP, 2020-08, Vol.22 (32), p.18114-18123 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |
10 |
Material Type: Artigo
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Studying the phosphoryl transfer mechanism of the E. coli phosphofructokinase-2: from X-ray structure to quantum mechanics/molecular mechanics simulationsMurillo-López, Juliana ; Zinovjev, Kirill ; Pereira, Humberto ; Caniuguir, Andres ; Garratt, Richard ; Babul, Jorge ; Recabarren, Rodrigo ; Alzate-Morales, Jans ; Caballero, Julio ; Tuñón, Iñaki ; Cabrera, RicardoChemical science (Cambridge), 2019-03, Vol.10 (10), p.2882-2892 [Periódico revisado por pares]England: Royal Society of ChemistryTexto completo disponível |