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1
Effects of synergistic and non-synergistic anions on the iron binding site from serum transferrin: A molecular dynamic simulation analysis
Effects of synergistic and non-synergistic anions on the iron binding site from serum transferrin: A molecular dynamic simulation analysis
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Effects of synergistic and non-synergistic anions on the iron binding site from serum transferrin: A molecular dynamic simulation analysis

Ghanbari, Z. ; Housaindokht, M.R. ; Bozorgmehr, M.R. ; Izadyar, M.

Journal of molecular graphics & modelling, 2017-11, Vol.78, p.176-186 [Periódico revisado por pares]

United States: Elsevier Inc

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2
Insights into the substrate binding specificity of quorum-quenching acylase PvdQ
Insights into the substrate binding specificity of quorum-quenching acylase PvdQ
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Insights into the substrate binding specificity of quorum-quenching acylase PvdQ

Liu, Yanyun ; Ebalunode, Jerry O. ; Briggs, James M.

Journal of molecular graphics & modelling, 2019-05, Vol.88, p.104-120 [Periódico revisado por pares]

United States: Elsevier Inc

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3
Molecular dynamics simulations of the flexibility and inhibition of SARS-CoV-2 NSP 13 helicase
Molecular dynamics simulations of the flexibility and inhibition of SARS-CoV-2 NSP 13 helicase
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Molecular dynamics simulations of the flexibility and inhibition of SARS-CoV-2 NSP 13 helicase

Raubenolt, Bryan A. ; Islam, Naeyma N. ; Summa, Christoper M. ; Rick, Steven W.

Journal of molecular graphics & modelling, 2022-05, Vol.112, p.108122-108122, Article 108122 [Periódico revisado por pares]

United States: Elsevier Inc

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4
Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms
Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms
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Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms

Shadrack, Daniel M. ; Deogratias, Geradius ; Kiruri, Lucy W. ; Swai, Hulda S. ; Vianney, John-Mary ; Nyandoro, Stephen S.

Journal of molecular graphics & modelling, 2021-06, Vol.105, p.107871-107871, Article 107871 [Periódico revisado por pares]

United States: Elsevier Inc

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5
In silico designing of hyper-glycosylated analogs for the human coagulation factor IX
In silico designing of hyper-glycosylated analogs for the human coagulation factor IX
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In silico designing of hyper-glycosylated analogs for the human coagulation factor IX

Ghasemi, Fahimeh ; Zomorodipour, Alireza ; Karkhane, Ali Asghar ; Khorramizadeh, M.Reza

Journal of molecular graphics & modelling, 2016-07, Vol.68, p.39-47 [Periódico revisado por pares]

United States: Elsevier Inc

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6
Probing the binding site characteristics of HSA: A combined molecular dynamics and cheminformatics investigation
Probing the binding site characteristics of HSA: A combined molecular dynamics and cheminformatics investigation
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Probing the binding site characteristics of HSA: A combined molecular dynamics and cheminformatics investigation

Pongprayoon, Prapasiri ; Gleeson, M. Paul

Journal of molecular graphics & modelling, 2014-11, Vol.54, p.164-173 [Periódico revisado por pares]

United States: Elsevier Inc

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7
Synthesis and evaluation of resveratrol derivatives as new chemical entities for cancer
Synthesis and evaluation of resveratrol derivatives as new chemical entities for cancer
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Synthesis and evaluation of resveratrol derivatives as new chemical entities for cancer

Mulakayala, Chaitanya ; Babajan, B. ; Madhusudana, P. ; Anuradha, C.M. ; Rao, Raja Mohan ; Nune, Ravi Prakash ; Manna, Sunil Kumar ; Mulakayala, Naveen ; Kumar, Chitta Suresh

Journal of molecular graphics & modelling, 2013-04, Vol.41, p.43-54 [Periódico revisado por pares]

United States: Elsevier Inc

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8
Tetrapyrrole binding affinity of the murine and human p22HBP heme-binding proteins
Tetrapyrrole binding affinity of the murine and human p22HBP heme-binding proteins
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Tetrapyrrole binding affinity of the murine and human p22HBP heme-binding proteins

Micaelo, Nuno M. ; Macedo, Anjos L. ; Goodfellow, Brian J. ; Félix, Vítor

Journal of molecular graphics & modelling, 2010-11, Vol.29 (3), p.396-405 [Periódico revisado por pares]

United States: Elsevier Inc

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9
Small molecule interactions with the SARS-CoV-2 main protease: In silico all-atom microsecond MD simulations, PELE Monte Carlo simulations, and determination of in vitro activity inhibition
Small molecule interactions with the SARS-CoV-2 main protease: In silico all-atom microsecond MD simulations, PELE Monte Carlo simulations, and determination of in vitro activity inhibition
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Small molecule interactions with the SARS-CoV-2 main protease: In silico all-atom microsecond MD simulations, PELE Monte Carlo simulations, and determination of in vitro activity inhibition

Liang, Julia ; Pitsillou, Eleni ; Ververis, Katherine ; Guallar, Victor ; Hung, Andrew ; Karagiannis, Tom C.

Journal of molecular graphics & modelling, 2022-01, Vol.110, p.108050-108050, Article 108050 [Periódico revisado por pares]

United States: Elsevier Inc

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10
Islet neogenesis associated protein (ingap): Structural and dynamical properties of its active pentadecapeptide
Islet neogenesis associated protein (ingap): Structural and dynamical properties of its active pentadecapeptide
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Islet neogenesis associated protein (ingap): Structural and dynamical properties of its active pentadecapeptide

McCarthy, Andrés N. ; Mogilner, Inés G. ; Grigera, J. Raúl ; Borelli, M. Inés ; Del Zotto, Hector ; Gagliardino, Juan José

Journal of molecular graphics & modelling, 2009-02, Vol.27 (6), p.701-705 [Periódico revisado por pares]

United States: Elsevier Inc

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