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Brefeldin A variant via combinatorial screening acts as an effective antagonist inducing structural modification in EPAC2
Brefeldin A variant via combinatorial screening acts as an effective antagonist inducing structural modification in EPAC2
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Brefeldin A variant via combinatorial screening acts as an effective antagonist inducing structural modification in EPAC2

Uttarkar, Akshay ; Niranjan, Vidya

Molecular simulation, 2022-11, Vol.48 (17), p.1592-1603 [Periódico revisado por pares]

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2
Molecular dynamics simulations of the effect of temperature and strain rate on mechanical properties of graphene-epoxy nanocomposites
Molecular dynamics simulations of the effect of temperature and strain rate on mechanical properties of graphene-epoxy nanocomposites
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Molecular dynamics simulations of the effect of temperature and strain rate on mechanical properties of graphene-epoxy nanocomposites

Moeini, Mohsen ; Barbaz Isfahani, Reza ; Saber-Samandari, Saeed ; Aghdam, Mohammad M.

Molecular simulation, 2020-04, Vol.46 (6), p.476-486 [Periódico revisado por pares]

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3
Cytotoxic activities of the pyrimidine-based acetamide and isophthalimide derivatives: an in vitro and in silico studies
Cytotoxic activities of the pyrimidine-based acetamide and isophthalimide derivatives: an in vitro and in silico studies
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Cytotoxic activities of the pyrimidine-based acetamide and isophthalimide derivatives: an in vitro and in silico studies

Muhammed, Muhammed Tilahun ; Kokbudak, Zülbiye ; Akkoc, Senem

Molecular simulation, 2023-07, Vol.49 (10), p.982-992 [Periódico revisado por pares]

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4
Mutant anaplastic lymphoma kinase inhibitor identification by integrated in silico approaches
Mutant anaplastic lymphoma kinase inhibitor identification by integrated in silico approaches
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Mutant anaplastic lymphoma kinase inhibitor identification by integrated in silico approaches

Ahmad, Nadeem ; Ali Khan, Salman ; Sardar, Madiha ; Mushtaq, Mamona ; Siddiqui, Ali Raza ; Munsif, Sajida ; Nur-e-Alam, Mohammad ; Nerukh, Dmitry ; Ul-Haq, Zaheer

Molecular simulation, 2024-03, Vol.50 (5), p.404-419 [Periódico revisado por pares]

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5
Implication of Ab Initio, QM/MM, and molecular dynamics calculations on the prediction of the therapeutic potential of some selected HDAC inhibitors
Implication of Ab Initio, QM/MM, and molecular dynamics calculations on the prediction of the therapeutic potential of some selected HDAC inhibitors
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Implication of Ab Initio, QM/MM, and molecular dynamics calculations on the prediction of the therapeutic potential of some selected HDAC inhibitors

Dushanan, Ramachandren ; Weerasinghe, Samantha ; Dissanayake, Dhammike P. ; Senthilinithy, Rajendram

Molecular simulation, 2022-11, Vol.48 (16), p.1464-1475 [Periódico revisado por pares]

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6
Molecular dynamics and intrinsic disorder analysis of the SARS-CoV-2 Nsp1 structural changes caused by substitution and deletion mutations
Molecular dynamics and intrinsic disorder analysis of the SARS-CoV-2 Nsp1 structural changes caused by substitution and deletion mutations
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Molecular dynamics and intrinsic disorder analysis of the SARS-CoV-2 Nsp1 structural changes caused by substitution and deletion mutations

Rezaei, Shokouh ; Pereira, Filipe ; Uversky, Vladimir N. ; Sefidbakht, Yahya

Molecular simulation, 2022-09, Vol.48 (13), p.1192-1201 [Periódico revisado por pares]

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7
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]

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8
Molecular dynamics simulation studies on tensile mechanical properties of zirconium nanowire: effect of temperature, diameter, and strain rate
Molecular dynamics simulation studies on tensile mechanical properties of zirconium nanowire: effect of temperature, diameter, and strain rate
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Molecular dynamics simulation studies on tensile mechanical properties of zirconium nanowire: effect of temperature, diameter, and strain rate

Barik, Seshadev ; Sarangi, Soumya S.

Molecular simulation, 2023-03, Vol.49 (4), p.377-385 [Periódico revisado por pares]

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9
The scrutinised DFT and MD studies on the adsorption of D-penicillamine drug on γ-Fe2O3 nanoparticle as a highly efficient carrier
The scrutinised DFT and MD studies on the adsorption of D-penicillamine drug on γ-Fe2O3 nanoparticle as a highly efficient carrier
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The scrutinised DFT and MD studies on the adsorption of D-penicillamine drug on γ-Fe2O3 nanoparticle as a highly efficient carrier

Khorrampour, Rabeeh ; Raissi, Heidar ; Shaki, Hosien ; Morsali, Ali ; Hashemzadeh, Hasan

Molecular simulation, 2020-03, Vol.46 (5), p.408-418 [Periódico revisado por pares]

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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]

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