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Binding Mechanism between Platelet Glycoprotein and Cyclic Peptide Elucidated by McMD-Based Dynamic Docking
Binding Mechanism between Platelet Glycoprotein and Cyclic Peptide Elucidated by McMD-Based Dynamic Docking
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Binding Mechanism between Platelet Glycoprotein and Cyclic Peptide Elucidated by McMD-Based Dynamic Docking

Bekker, Gert-Jan ; Oshima, Kanji ; Araki, Mitsugu ; Okuno, Yasushi ; Kamiya, Narutoshi

Journal of chemical information and modeling, 2024-05, Vol.64 (10), p.4158-4167 [Periódico revisado por pares]

United States: American Chemical Society

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2
Insect protease inhibitors; promising inhibitory compounds against SARS-CoV-2 main protease
Insect protease inhibitors; promising inhibitory compounds against SARS-CoV-2 main protease
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Insect protease inhibitors; promising inhibitory compounds against SARS-CoV-2 main protease

Hemmati, Seyed Ali ; Tabein, Saeid

Computers in biology and medicine, 2022-03, Vol.142, p.105228-105228, Article 105228 [Periódico revisado por pares]

United States: Elsevier Ltd

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3
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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4
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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5
Dynamics of TUBB protein with five majorly occurring natural variants: a risk of cortical dysplasia
Dynamics of TUBB protein with five majorly occurring natural variants: a risk of cortical dysplasia
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Dynamics of TUBB protein with five majorly occurring natural variants: a risk of cortical dysplasia

Janakiraman, V. ; Sudhan, M. ; Alzahrani, Khalid J. ; Alshammeri, Saleh ; Ahmed, Shiek S. S. J. ; Patil, Shankargouda

Journal of molecular modeling, 2023-04, Vol.29 (4), p.100-100, Article 100 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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6
Identification of lead BAY60-7550 analogues as potential inhibitors that utilize the hydrophobic groove in PDE2A: a molecular dynamics simulation study
Identification of lead BAY60-7550 analogues as potential inhibitors that utilize the hydrophobic groove in PDE2A: a molecular dynamics simulation study
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Identification of lead BAY60-7550 analogues as potential inhibitors that utilize the hydrophobic groove in PDE2A: a molecular dynamics simulation study

Kumar, Jitendra ; Umar, Tarana ; Kausar, Tasneem ; Mobashir, Mohammad ; Nayeem, Shahid M. ; Hoda, Nasimul

Journal of molecular modeling, 2017, Vol.23 (1), p.7-19, Article 7 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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7
Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations
Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations
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Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations

Songtawee, Napat ; Gleeson, M. Paul ; Choowongkomon, Kiattawee

Journal of molecular modeling, 2013-02, Vol.19 (2), p.497-509 [Periódico revisado por pares]

Berlin/Heidelberg: Springer-Verlag

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8
Insight into HIV-1 reverse transcriptase–aptamer interaction from molecular dynamics simulations
Insight into HIV-1 reverse transcriptase–aptamer interaction from molecular dynamics simulations
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Insight into HIV-1 reverse transcriptase–aptamer interaction from molecular dynamics simulations

Aeksiri, Niran ; Songtawee, Napat ; Gleeson, M. Paul ; Hannongbua, Supa ; Choowongkomon, Kiattawee

Journal of molecular modeling, 2014-08, Vol.20 (8), p.2380-2380, Article 2380 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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9
A computational drug repurposing approach in identifying the cephalosporin antibiotic and anti-hepatitis C drug derivatives for COVID-19 treatment
A computational drug repurposing approach in identifying the cephalosporin antibiotic and anti-hepatitis C drug derivatives for COVID-19 treatment
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A computational drug repurposing approach in identifying the cephalosporin antibiotic and anti-hepatitis C drug derivatives for COVID-19 treatment

Kumar, Raj ; Kumar, Vikas ; Lee, Keun Woo

Computers in biology and medicine, 2021-03, Vol.130, p.104186-104186, Article 104186 [Periódico revisado por pares]

United States: Elsevier Ltd

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10
Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations
Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations
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Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations

Singh, Rahul ; Bhardwaj, Vijay Kumar ; Das, Pralay ; Bhattacherjee, Dhananjay ; Zyryanov, Grigory V. ; Purohit, Rituraj

Computers in biology and medicine, 2022-07, Vol.146, p.105572-105572, Article 105572 [Periódico revisado por pares]

United States: Elsevier Ltd

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