Zobrazeno 1 - 10 of 98 pro vyhledávání: '"constant pH molecular dynamics"'
1
Akademický článek
Changes in Protonation States of In-Pathway Residues can Alter Ligand Binding Pathways Obtained From Spontaneous Binding Molecular Dynamics Simulations
Autor: Helena Girame, Marc Garcia-Borràs, Ferran Feixas
Publikováno v: Frontiers in Molecular Biosciences, Vol 9 (2022)
Protein-ligand binding processes often involve changes in protonation states that can be key to recognize and orient the ligand in the binding site. The pathways through which (bio)molecules interplay to attain productively bound complexes are intric
Externí odkaz: https://doaj.org/article/a562d1c8fbec432ea00cca9b5365fb1a
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2
Akademický článek
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3
Akademický článek
Anti-TNF Alpha Antibody Humira with pH-dependent Binding Characteristics: A constant-pH Molecular Dynamics, Gaussian Accelerated Molecular Dynamics, and In Vitro Study
Autor: Shih-Ting Hong, Yu-Cheng Su, Yu-Jen Wang, Tian-Lu Cheng, Yeng-Tseng Wang
Publikováno v: Biomolecules, Vol 11, Iss 2, p 334 (2021)
Humira is a monoclonal antibody that binds to TNF alpha, inactivates TNF alpha receptors, and inhibits inflammation. Neonatal Fc receptors can mediate the transcytosis of Humira–TNF alpha complex structures and process them toward degradation pathw
Externí odkaz: https://doaj.org/article/718e4910b4734af2a847d39ec63a7f88
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4
Akademický článek
Residue-level resolution of alphavirus envelope protein interactions in pH-dependent fusion
Autor: Zeng, Xiancheng, Mukhopadhyay, Suchetana, Brooks, Charles L.
Publikováno v: Proceedings of the National Academy of Sciences of the United States of America, 2015 Feb . 112(7), 2034-2039.
Externí odkaz: https://www.jstor.org/stable/26461583
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5
Unravelling Constant pH Molecular Dynamics in Oligopeptides with Explicit Solvation Model
Autor: Sergio Madurga, Cristian Privat, Francesc Mas, Jaime Rubio-Martinez
Publikováno v: Polymers
Volume 13
Issue 19
Dipòsit Digital de la UB
Universidad de Barcelona
Polymers, Vol 13, Iss 3311, p 3311 (2021)
An accurate description of the protonation state of amino acids is essential to correctly simulate the conformational space and the mechanisms of action of proteins or other biochemical systems. The pH and the electrochemical environments are decisiv
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7cd0aa5569e9e28dc0e1542d271adfdb
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6
Study of the interaction between the antimicrobial peptides MP1 and H-MP1 with bacterial membranes model by molecular dynamics
Autor: Martins, Ingrid Bernardes Santana
Publikováno v: Repositório Institucional da UNESP
Universidade Estadual Paulista (UNESP)
instacron:UNESP
Submitted by Ingrid Bernardes Santana Martins (ingrid.martins@unesp.br) on 2021-07-26T17:54:57Z No. of bitstreams: 1 Tese_v1 (1).pdf: 17311819 bytes, checksum: 0881ef28c940da7e9eb94a91b8647706 (MD5) Rejected by Elza Mitiko Sato null (elzasato@ibilce.
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3056::e6c2684a7cf938ba12f7d3495068e838
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7
Anti-TNF Alpha Antibody Humira with pH-Dependent Binding Characteristics: A Constant-pH Molecular Dynamics, Gaussian Accelerated Molecular Dynamics, and In Vitro Study
Autor: Tian-Lu Cheng, Shih Ting Hong, Yu-Cheng Su, Yeng-Tseng Wang, Yu-Jen Wang
Publikováno v: Biomolecules
Volume 11
Issue 2
Biomolecules, Vol 11, Iss 334, p 334 (2021)
Humira is a monoclonal antibody that binds to TNF alpha, inactivates TNF alpha receptors, and inhibits inflammation. Neonatal Fc receptors can mediate the transcytosis of Humira–TNF alpha complex structures and process them toward degradation pathw
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::19c9a3191dc8a55499d7e7fcb5d6a651
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8
Akademický článek
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9
On the Use of the Discrete Constant pH Molecular Dynamics to Describe the Conformational Space of Peptides
Autor: Cristian Privat, Francesc Mas, Sergio Madurga, Jaime Rubio-Martinez
Publikováno v: Polymers
Volume 13
Issue 1
Dipòsit Digital de la UB
Universidad de Barcelona
Polymers, Vol 13, Iss 99, p 99 (2021)
Solvent pH is an important property that defines the protonation state of the amino acids and, therefore, modulates the interactions and the conformational space of the biochemical systems. Generally, this thermodynamic variable is poorly considered
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8e5fd75a227f0cb168b87a0c5de8605
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10
Vitamin D receptor exhibits different pharmacodynamic features in tumoral and normal microenvironments: A molecular modeling study
Autor: Alejandro Carlos Curino, Yagamare Fall, Mario Alfredo Quevedo, Cristian Vitale, Sergio R. Ribone, Maria Marta Facchinetti, María Julia Ferronato
The vitamin D receptor (VDR) constitutes a promising therapeutic target for the treatment of cancer. Unfortunately, its natural agonist calcitriol does not have clinical utility due to its potential to induce hypercalcemic effects at the concentratio
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8dee002db523e09d771d4bde51e8a7de
https://linkinghub.elsevier.com/retrieve/pii/S0960076019307241
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