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Application of an alchemical free energy method for the prediction of thermostable DuraPETase variants
Application of an alchemical free energy method for the prediction of thermostable DuraPETase variants
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Application of an alchemical free energy method for the prediction of thermostable DuraPETase variants

Schreiber, Sebastian ; Gercke, David ; Lenz, Florian ; Jose, Joachim

Applied microbiology and biotechnology, 2024-12, Vol.108 (1), p.305-305 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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Molecular docking and molecular dynamics simulation decoding molecular mechanism of EDCs binding to hERRγ
Molecular docking and molecular dynamics simulation decoding molecular mechanism of EDCs binding to hERRγ
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Molecular docking and molecular dynamics simulation decoding molecular mechanism of EDCs binding to hERRγ

Sun, Ying ; Chen, Lin ; Zhao, Bing ; Wang, Ruige

Journal of molecular modeling, 2024-05, Vol.30 (5), p.127-127 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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Probing the inhibition of MAO-B by chalcones: an integrated approach combining molecular docking, ADME analysis, MD simulation, and MM-PBSA calculations
Probing the inhibition of MAO-B by chalcones: an integrated approach combining molecular docking, ADME analysis, MD simulation, and MM-PBSA calculations
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Probing the inhibition of MAO-B by chalcones: an integrated approach combining molecular docking, ADME analysis, MD simulation, and MM-PBSA calculations

Jose, Jisna ; Varughese, Jibin K. ; Parvez, Mohammad Khalid ; Mathew, Thomas V.

Journal of molecular modeling, 2024-04, Vol.30 (4), p.103-103 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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4
Unraveling Activation-Related Rearrangements and Intrinsic Divergence from Ligand-Specific Conformational Changes of the Dopamine D3 and D2 Receptors
Unraveling Activation-Related Rearrangements and Intrinsic Divergence from Ligand-Specific Conformational Changes of the Dopamine D3 and D2 Receptors
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Unraveling Activation-Related Rearrangements and Intrinsic Divergence from Ligand-Specific Conformational Changes of the Dopamine D3 and D2 Receptors

Lee, Kuo Hao ; Shi, Lei

Journal of chemical information and modeling, 2024-03, Vol.64 (6), p.1778-1793 [Periódico revisado por pares]

United States: American Chemical Society

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5
Discovery of novel IDO1/TDO2 dual inhibitors: a consensus Virtual screening approach with molecular dynamics simulations, and binding free energy analysis
Discovery of novel IDO1/TDO2 dual inhibitors: a consensus Virtual screening approach with molecular dynamics simulations, and binding free energy analysis
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Discovery of novel IDO1/TDO2 dual inhibitors: a consensus Virtual screening approach with molecular dynamics simulations, and binding free energy analysis

Hanif, Naufa ; Sari, Suat

Journal of biomolecular structure & dynamics, 2024-03, p.1-17 [Periódico revisado por pares]

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6
Integrated molecular and quantum mechanical approach to identify novel potent natural bioactive compound against 2′-O-methyltransferase (nsp16) of SARS-CoV-2
Integrated molecular and quantum mechanical approach to identify novel potent natural bioactive compound against 2′-O-methyltransferase (nsp16) of SARS-CoV-2
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Integrated molecular and quantum mechanical approach to identify novel potent natural bioactive compound against 2′-O-methyltransferase (nsp16) of SARS-CoV-2

Thomas, Jobin ; Kumar, Sanjit ; Satija, Jitendra

Journal of biomolecular structure & dynamics, 2024-03, Vol.42 (4), p.1999-2012 [Periódico revisado por pares]

England: Taylor & Francis

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7
Review of Recent Computational Research on the Adsorption of PFASs with a Variety of Substrates
Review of Recent Computational Research on the Adsorption of PFASs with a Variety of Substrates
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Review of Recent Computational Research on the Adsorption of PFASs with a Variety of Substrates

Minervino, Alfonso ; Belfield, Kevin D

International journal of molecular sciences, 2024-03, Vol.25 (6), p.3445 [Periódico revisado por pares]

Switzerland: MDPI AG

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8
Deciphering the Mechanism of Action of the Antimicrobial Peptide BP100
Deciphering the Mechanism of Action of the Antimicrobial Peptide BP100
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Deciphering the Mechanism of Action of the Antimicrobial Peptide BP100

Riesco-Llach, Gerard ; Llanet-Ferrer, Sergi ; Planas, Marta ; Feliu, Lidia

International journal of molecular sciences, 2024-03, Vol.25 (6), p.3456 [Periódico revisado por pares]

Switzerland: MDPI AG

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9
Temperature-dependent failure of atomically thin MoTe2
Temperature-dependent failure of atomically thin MoTe2
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Temperature-dependent failure of atomically thin MoTe2

Haider, A. S. M. Redwan ; Hezam, Ahmad Fatehi Ali Mohammed ; Islam, Md Akibul ; Arafat, Yeasir ; Ferdaous, Mohammad Tanvirul ; Salehin, Sayedus ; Karim, Md. Rezwanul

Journal of molecular modeling, 2024-03, Vol.30 (3), p.86-86 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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10
Docking Study on Caspase 3 Inhibitors As Potential Drugs For Traumatic Brain Cell Apoptosis
Docking Study on Caspase 3 Inhibitors As Potential Drugs For Traumatic Brain Cell Apoptosis
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Docking Study on Caspase 3 Inhibitors As Potential Drugs For Traumatic Brain Cell Apoptosis

Najafi, Sajad ; Alibakhshi, Abbas ; Mahnam, Karim ; Ranjbari, Javad

Letters in drug design & discovery, 2024-03, Vol.21 (3), p.542-551 [Periódico revisado por pares]

Sharjah: Benham Science Publishers

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