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Refinado por: Nome da Publicação: Journal of Molecular Modeling remover
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1
Similarity search combined with docking and molecular dynamics for novel hAChE inhibitor scaffolds
Similarity search combined with docking and molecular dynamics for novel hAChE inhibitor scaffolds
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Similarity search combined with docking and molecular dynamics for novel hAChE inhibitor scaffolds

Nádia Melo Borges Geraldo Rodrigues Sartori; Jean Francisco Rosa Ribeiro; Josmar Rodrigues da Rocha; João Batista Lopes Martins; Carlos Alberto Montanari; Ricardo Gargano

Journal of Molecular Modeling v. 24, n. 1, p. 4 , 2018

Heidelberg 2018

Localização: IQSC - Inst. Química de São Carlos    (P17344 )(Acessar)

2
Computational design of new protein kinase 2 inhibitors for the treatment of inflammatory diseases using QSAR, pharmacophore-structure-based virtual screening, and molecular dynamics
Computational design of new protein kinase 2 inhibitors for the treatment of inflammatory diseases using QSAR, pharmacophore-structure-based virtual screening, and molecular dynamics
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Computational design of new protein kinase 2 inhibitors for the treatment of inflammatory diseases using QSAR, pharmacophore-structure-based virtual screening, and molecular dynamics

Josiane Viana Cruz Rodolfo Bortolozo Serafim; Gabriel Monteiro da Silva; Silvana Giuliatti; Joaquín M. C Rosa; Moysés F Araújo Neto; Franco Henrique Andrade Leite; Carlton A Taft; Carlos Henrique Tomich de Paula da Silva; Cleydson B. R Santos

Journal of Molecular Modeling Heidelberg v. 24, n. 9, art. 225, 2018

Heidelberg 2018

Localização: FMRP - Fac. Medicina de Ribeirão Preto    (pcd 2943724 Estantes Deslizantes )(Acessar)

3
A linker of the proline-threonine repeatingmotif sequence is bimodal
A linker of the proline-threonine repeatingmotif sequence is bimodal
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A linker of the proline-threonine repeatingmotif sequence is bimodal

Munir Salomão Skaf Igor Polikarpov; Ivana M Stankovic

Journal of Molecular Modeling Heidelberg : Springer v. 26, n. 8, p. 178-1-178-7, Aug. 2020

Heidelberg 2020

Localização: IFSC - Inst. Física de São Carlos    (PROD030315 )(Acessar)

4
Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1
Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1
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Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1

Lenir Cabral Correia Jaderson V Ferreira; Henrique B. de Lima; Guilherme Martins da Silva; Carlos Henrique Tomich de Paula da Silva; Fábio Alberto de Molfetta; Lorane Izabel da Silva Hage Melim

Journal of Molecular Modeling Heidelberg v. 28, n. 9, art. 258, p. 1-26, 2022

Heidelberg 2022

Localização: FFCLRP - Fac. Fil. Ciên. Let. de R. Preto    (pcd 3144017 Acervo Digital )(Acessar)

5
Identification of novel inhibitors of S-adenosyl-L-homocysteine hydrolase via structure-based virtual screening and molecular dynamics simulations
Identification of novel inhibitors of S-adenosyl-L-homocysteine hydrolase via structure-based virtual screening and molecular dynamics simulations
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Identification of novel inhibitors of S-adenosyl-L-homocysteine hydrolase via structure-based virtual screening and molecular dynamics simulations

Chen, Cong ; Zhou, Xiang-Hui ; Cheng, Wa ; Peng, Yan-Fen ; Yu, Qi-Ming ; Tan, Xiang-Duan

Journal of molecular modeling, 2022-10, Vol.28 (10), p.336-336, Article 336 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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6
Prediction of molecular interactions and physicochemical properties relevant for vasopressin V2 receptor antagonism
Prediction of molecular interactions and physicochemical properties relevant for vasopressin V2 receptor antagonism
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Prediction of molecular interactions and physicochemical properties relevant for vasopressin V2 receptor antagonism

de la Nuez Veulens, Ania ; Ginarte, Yoanna M. Álvarez ; Fernandez, Rolando E. Rodríguez ; Leclerc, Fabrice ; Cabrera, Luis A. Montero

Journal of molecular modeling, 2022-02, Vol.28 (2), p.31-31, Article 31 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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7
Study on the Mechanical Properties of Rubber Asphalt by Molecular Dynamics Simulation
Study on the Mechanical Properties of Rubber Asphalt by Molecular Dynamics Simulation
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Study on the Mechanical Properties of Rubber Asphalt by Molecular Dynamics Simulation

Guo, Fucheng ; Zhang, Jiupeng ; Pei, Jianzhong ; Zhou, Bochao ; Hu, Zhuang

Journal of molecular modeling, 2019-12, Vol.25 (12), p.1-8, Article 365 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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8
Understanding the selection of catalytic pathway on graphene-supported nitrogen coordinated Ru-atom by ab initio molecular dynamics simulation
Understanding the selection of catalytic pathway on graphene-supported nitrogen coordinated Ru-atom by ab initio molecular dynamics simulation
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Understanding the selection of catalytic pathway on graphene-supported nitrogen coordinated Ru-atom by ab initio molecular dynamics simulation

Ma, Wenqiang ; Jing, Cuiyu ; Wu, Ping ; Li, Weiyin

Journal of molecular modeling, 2023-07, Vol.29 (7), p.212-212, Article 212 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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9
The penetration of human defensin 5 (HD5) through bacterial outer membrane: simulation studies
The penetration of human defensin 5 (HD5) through bacterial outer membrane: simulation studies
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The penetration of human defensin 5 (HD5) through bacterial outer membrane: simulation studies

Awang, Tadsanee ; Pongprayoon, Prapasiri

Journal of molecular modeling, 2021-10, Vol.27 (10), p.291-291, Article 291 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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10
Comparative antibacterial analysis of the anthraquinone compounds based on the AIM theory, molecular docking, and dynamics simulation analysis
Comparative antibacterial analysis of the anthraquinone compounds based on the AIM theory, molecular docking, and dynamics simulation analysis
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Comparative antibacterial analysis of the anthraquinone compounds based on the AIM theory, molecular docking, and dynamics simulation analysis

Qi, Yanjiao ; Liu, Yue ; Zhang, Bo ; Wang, Mingyang ; Cao, Long ; Song, Li ; Jin, Nengzhi ; Zhang, Hong

Journal of molecular modeling, 2023-01, Vol.29 (1), p.16-16, Article 16 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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