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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 [Revista revisada por pares]

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2
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 [Revista revisada por pares]

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3
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 [Revista revisada por pares]

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4
Induced fit docking, free energy calculation and molecular dynamics studies on Mycobacterium tuberculosis alanine racemase inhibitor
Induced fit docking, free energy calculation and molecular dynamics studies on Mycobacterium tuberculosis alanine racemase inhibitor
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Induced fit docking, free energy calculation and molecular dynamics studies on Mycobacterium tuberculosis alanine racemase inhibitor

Azam, Mohammed Afzal ; Jayaram, Unni

Molecular simulation, 2018-03, Vol.44 (5), p.424-432 [Revista revisada por pares]

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5
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 [Revista revisada por pares]

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6
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 [Revista revisada por pares]

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7
Study on the binding mode of a pyrrolotriazin derivative with JAK2 by docking and MD simulation
Study on the binding mode of a pyrrolotriazin derivative with JAK2 by docking and MD simulation
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Study on the binding mode of a pyrrolotriazin derivative with JAK2 by docking and MD simulation

Gao, Hui ; Mei, Songqing ; Zhao, Jing ; Zheng, Kangcheng ; Liao, Siyan

Molecular simulation, 2019-02, Vol.45 (3), p.230-238 [Revista revisada por pares]

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8
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 [Revista revisada por pares]

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9
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 [Revista revisada por pares]

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10
A computational study of binding between 3-(4-fluorophenyl)-N-((4-fluorophenyl)sulphonyl)acrylamide and tubulin
A computational study of binding between 3-(4-fluorophenyl)-N-((4-fluorophenyl)sulphonyl)acrylamide and tubulin
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A computational study of binding between 3-(4-fluorophenyl)-N-((4-fluorophenyl)sulphonyl)acrylamide and tubulin

Liao, Si-Yan ; Chen, Jin-Can ; Mo, Guang-Quan ; Zhang, Chao ; Zheng, Kang-Cheng

Molecular simulation, 2015-03, Vol.41 (4), p.356-364 [Revista revisada por pares]

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