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A comparative study of integrase-binding domain of homologous HRP2 and LEDGF/p75 protein: from sequence to structural characterisation
A comparative study of integrase-binding domain of homologous HRP2 and LEDGF/p75 protein: from sequence to structural characterisation
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A comparative study of integrase-binding domain of homologous HRP2 and LEDGF/p75 protein: from sequence to structural characterisation

Kumar, Rajender ; Sharma, Mahesh ; Shaikh, Naeem ; Garg, Prabha

Molecular simulation, 2015-05, Vol.41 (8), p.683-690 [Periódico revisado por pares]

Taylor & Francis

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2
A Review of Experimentally Informed Micromechanical Modeling of Nanoporous Metals: From Structural Descriptors to Predictive Structure–Property Relationships
A Review of Experimentally Informed Micromechanical Modeling of Nanoporous Metals: From Structural Descriptors to Predictive Structure–Property Relationships
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A Review of Experimentally Informed Micromechanical Modeling of Nanoporous Metals: From Structural Descriptors to Predictive Structure–Property Relationships

Richert, Claudia ; Huber, Norbert

Materials, 2020-07, Vol.13 (15), p.3307 [Periódico revisado por pares]

Basel: MDPI AG

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3
An investigation on spectroscopic, wavefunction dependent reactivity, docking and anti-Covid-19 ability of Flupentixol dihydrochloride: DFT and MD simulations at different temperatures
An investigation on spectroscopic, wavefunction dependent reactivity, docking and anti-Covid-19 ability of Flupentixol dihydrochloride: DFT and MD simulations at different temperatures
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An investigation on spectroscopic, wavefunction dependent reactivity, docking and anti-Covid-19 ability of Flupentixol dihydrochloride: DFT and MD simulations at different temperatures

S.Al-Otaibi, Jamelah ; Mary, Y.Sheena ; Mary, Y.Shyma ; Acharjee, Nivedita ; Rajendran Nair, Deepthi S. ; H.S.Yathirajan

Journal of molecular liquids, 2023-12, Vol.392, p.123177, Article 123177 [Periódico revisado por pares]

Elsevier B.V

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4
Charge Transfer at Junctions of a Single Layer of Graphene and a Metallic Single Walled Carbon Nanotube
Charge Transfer at Junctions of a Single Layer of Graphene and a Metallic Single Walled Carbon Nanotube
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Charge Transfer at Junctions of a Single Layer of Graphene and a Metallic Single Walled Carbon Nanotube

Paulus, Geraldine L. C. ; Wang, Qing Hua ; Ulissi, Zachary W. ; McNicholas, Thomas P. ; Vijayaraghavan, Aravind ; Shih, Chih-Jen ; Jin, Zhong ; Strano, Michael S.

Small (Weinheim an der Bergstrasse, Germany), 2013-06, Vol.9 (11), p.1954-1963 [Periódico revisado por pares]

Weinheim: WILEY-VCH Verlag

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5
Comparison of irreversible inhibition targeting HSP72 protein: the resurgence of covalent drug developments
Comparison of irreversible inhibition targeting HSP72 protein: the resurgence of covalent drug developments
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Comparison of irreversible inhibition targeting HSP72 protein: the resurgence of covalent drug developments

Aljoundi, Aimen ; El Rashedy, Ahmed ; Soliman, Mahmoud E. S.

Molecular simulation, 2021-09, Vol.47 (13), p.1093-1103 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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6
Controlling Electrochemically Induced Volume Changes in Conjugated Polymers by Chemical Design: from Theory to Devices
Controlling Electrochemically Induced Volume Changes in Conjugated Polymers by Chemical Design: from Theory to Devices
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Controlling Electrochemically Induced Volume Changes in Conjugated Polymers by Chemical Design: from Theory to Devices

Moser, Maximilian ; Gladisch, Johannes ; Ghosh, Sarbani ; Hidalgo, Tania Cecilia ; Ponder, James F. ; Sheelamanthula, Rajendar ; Thiburce, Quentin ; Gasparini, Nicola ; Wadsworth, Andrew ; Salleo, Alberto ; Inal, Sahika ; Berggren, Magnus ; Zozoulenko, Igor ; Stavrinidou, Eleni ; McCulloch, Iain

Advanced functional materials, 2021-06, Vol.31 (26), p.n/a [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc

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7
Elucidating the Mechanical Energy for Cyclization of a DNA Origami Tile
Elucidating the Mechanical Energy for Cyclization of a DNA Origami Tile
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Elucidating the Mechanical Energy for Cyclization of a DNA Origami Tile

Li, Ruixin ; Chen, Haorong ; Lee, Hyeongwoon ; Choi, Jong Hyun

Applied sciences, 2021-03, Vol.11 (5), p.2357 [Periódico revisado por pares]

Basel: MDPI AG

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8
Exploring the molecular interactions of Galantamine with human Transferrin: In-silico and in vitro insight
Exploring the molecular interactions of Galantamine with human Transferrin: In-silico and in vitro insight
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Exploring the molecular interactions of Galantamine with human Transferrin: In-silico and in vitro insight

Shahnawaz Khan, Mohd ; Mabood Husain, Fohad ; Alhumaydhi, Fahad A. ; Alwashmi, Ameen S.S. ; Tabish Rehman, Md ; Alruwetei, Abdulmohsen M. ; Imtaiyaz Hassan, Md ; Islam, Asimul ; Shamsi, Anas

Journal of molecular liquids, 2021-08, Vol.335, p.116227, Article 116227 [Periódico revisado por pares]

Elsevier B.V

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9
Insight of development of two cured epoxy polymer composite coatings as highly protective efficiency for carbon steel in sodium chloride solution: DFT, RDF, FFV and MD approaches
Insight of development of two cured epoxy polymer composite coatings as highly protective efficiency for carbon steel in sodium chloride solution: DFT, RDF, FFV and MD approaches
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Insight of development of two cured epoxy polymer composite coatings as highly protective efficiency for carbon steel in sodium chloride solution: DFT, RDF, FFV and MD approaches

Hsissou, Rachid ; Azogagh, Mouna ; Benhiba, Fouad ; Echihi, Siham ; Galai, Mouhsine ; Shaim, Abdelillah ; Bahaj, Hanane ; Briche, Samir ; Kaya, Savaş ; Serdaroğlu, Goncagül ; Zarrouk, Abdelkader ; Ebn Touhami, Mohamed ; Rafik, Mohamed

Journal of molecular liquids, 2022-08, Vol.360, p.119406, Article 119406 [Periódico revisado por pares]

Elsevier B.V

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10
Investigating the binding affinities of fructose and galactose to human serum albumin: simulation studies
Investigating the binding affinities of fructose and galactose to human serum albumin: simulation studies
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Investigating the binding affinities of fructose and galactose to human serum albumin: simulation studies

Awang, Tadsanee ; Niramitranon, Jitti ; Japrung, Deanpen ; Saparpakorn, Patchreenart ; Pongprayoon, Prapasiri

Molecular simulation, 2021-06, Vol.47 (9), p.738-747 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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