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Pharmacophore-based virtual screening, biological evaluation and binding mode analysis of a novel protease-activated receptor 2 antagonist
Pharmacophore-based virtual screening, biological evaluation and binding mode analysis of a novel protease-activated receptor 2 antagonist
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Pharmacophore-based virtual screening, biological evaluation and binding mode analysis of a novel protease-activated receptor 2 antagonist

Cho, Nam-Chul ; Seo, Seoung-Hwan ; Kim, Dohee ; Shin, Ji-Sun ; Ju, Jeongmin ; Seong, Jihye ; Seo, Seon Hee ; Lee, Iiyoun ; Lee, Kyung-Tae ; Kim, Yun Kyung ; No, Kyoung Tai ; Pae, Ae Nim

Journal of computer-aided molecular design, 2016-08, Vol.30 (8), p.625-637 [Periódico revisado por pares]

Cham: Springer International Publishing

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2
Molecular and thermodynamic insights into interfacial interactions between collagen and cellulose investigated by molecular dynamics simulation and umbrella sampling
Molecular and thermodynamic insights into interfacial interactions between collagen and cellulose investigated by molecular dynamics simulation and umbrella sampling
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Molecular and thermodynamic insights into interfacial interactions between collagen and cellulose investigated by molecular dynamics simulation and umbrella sampling

Ma, Huaiqin ; Shi, Qingwen ; Li, Xuhua ; Ren, Junli ; Wang, Yuhan ; Li, Zhijian ; Ning, Lulu

Journal of computer-aided molecular design, 2023, Vol.37 (1), p.39-51 [Periódico revisado por pares]

Cham: Springer International Publishing

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3
Mechanistic insights into protonation state as a critical factor in hFPPS enzyme inhibition
Mechanistic insights into protonation state as a critical factor in hFPPS enzyme inhibition
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Mechanistic insights into protonation state as a critical factor in hFPPS enzyme inhibition

Fernández, David ; Ortega-Castro, Joaquin ; Mariño, Laura ; Perelló, Joan ; Frau, Juan

Journal of computer-aided molecular design, 2015-07, Vol.29 (7), p.667-680 [Periódico revisado por pares]

Cham: Springer International Publishing

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4
Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation
Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation
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Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation

Hsu, Wei-Tse ; Ramirez, Dominique A. ; Sammakia, Tarek ; Tan, Zhongping ; Shirts, Michael R.

Journal of computer-aided molecular design, 2022-04, Vol.36 (4), p.313-328 [Periódico revisado por pares]

Cham: Springer International Publishing

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5
Interactions of GF-17 derived from LL-37 antimicrobial peptide with bacterial membranes: a molecular dynamics simulation study
Interactions of GF-17 derived from LL-37 antimicrobial peptide with bacterial membranes: a molecular dynamics simulation study
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Interactions of GF-17 derived from LL-37 antimicrobial peptide with bacterial membranes: a molecular dynamics simulation study

Aghazadeh, Hossein ; Ganjali Koli, Mokhtar ; Ranjbar, Reza ; Pooshang Bagheri, Kamran

Journal of computer-aided molecular design, 2020-12, Vol.34 (12), p.1261-1273 [Periódico revisado por pares]

Cham: Springer International Publishing

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6
Hampering the early aggregation of PrP-E200K protein by charge-based inhibitors: a computational study
Hampering the early aggregation of PrP-E200K protein by charge-based inhibitors: a computational study
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Hampering the early aggregation of PrP-E200K protein by charge-based inhibitors: a computational study

Agamennone, Mariangela ; Storchi, Loriano ; Marrone, Alessandro ; Paciotti, Roberto

Journal of computer-aided molecular design, 2021-06, Vol.35 (6), p.751-770 [Periódico revisado por pares]

Cham: Springer International Publishing

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7
Demystifying the pH dependent conformational changes of human heparanase pertaining to structure–function relationships: an in silico approach
Demystifying the pH dependent conformational changes of human heparanase pertaining to structure–function relationships: an in silico approach
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Demystifying the pH dependent conformational changes of human heparanase pertaining to structure–function relationships: an in silico approach

Nagarajan, Hemavathy ; Vetrivel, Umashankar

Journal of computer-aided molecular design, 2018-08, Vol.32 (8), p.821-840 [Periódico revisado por pares]

Cham: Springer International Publishing

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8
Insight into microtubule destabilization mechanism of 3,4,5-trimethoxyphenyl indanone derivatives using molecular dynamics simulation and conformational modes analysis
Insight into microtubule destabilization mechanism of 3,4,5-trimethoxyphenyl indanone derivatives using molecular dynamics simulation and conformational modes analysis
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Insight into microtubule destabilization mechanism of 3,4,5-trimethoxyphenyl indanone derivatives using molecular dynamics simulation and conformational modes analysis

Tripathi, Shubhandra ; Srivastava, Gaurava ; Singh, Aastha ; Prakasham, A. P. ; Negi, Arvind S. ; Sharma, Ashok

Journal of computer-aided molecular design, 2018-04, Vol.32 (4), p.559-572 [Periódico revisado por pares]

Cham: Springer International Publishing

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9
Mutation effects of neuraminidases and their docking with ligands: a molecular dynamics and free energy calculation study
Mutation effects of neuraminidases and their docking with ligands: a molecular dynamics and free energy calculation study
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Mutation effects of neuraminidases and their docking with ligands: a molecular dynamics and free energy calculation study

Yang, Zhiwei ; Yang, Gang ; Zhou, Lijun

Journal of computer-aided molecular design, 2013-11, Vol.27 (11), p.935-950 [Periódico revisado por pares]

Dordrecht: Springer Netherlands

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10
Alchemical prediction of hydration free energies for SAMPL
Alchemical prediction of hydration free energies for SAMPL
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Alchemical prediction of hydration free energies for SAMPL

Mobley, David L. ; Liu, Shaui ; Cerutti, David S. ; Swope, William C. ; Rice, Julia E.

Journal of computer-aided molecular design, 2012-05, Vol.26 (5), p.551-562 [Periódico revisado por pares]

Dordrecht: Springer Netherlands

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  1. Molecular Dynamics  (8)
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