Assessing the acid–base and conformational properties of histidine residues in human prion protein (125–228) by means of pK
            
              a
            
            calculations and molecular dynamics simulations

Emma Langella; Roberto Improta; Orlando Crescenzi; Vincenzo Barone

doi:10.1002/prot.20979

Assessing the acid–base and conformational properties of histidine residues in human prion protein (125–228) by means of pK a calculations and molecular dynamics simulations

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.20979 ◽

2006 ◽

Vol 64 (1) ◽

pp. 167-177 ◽

Cited By ~ 36

Author(s):

Emma Langella ◽

Roberto Improta ◽

Orlando Crescenzi ◽

Vincenzo Barone

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Prion Protein ◽

Acid Base ◽

Histidine Residues ◽

Conformational Properties ◽

Human Prion Protein ◽

Dynamics Simulations

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Checking the pH-Induced Conformational Transition of Prion Protein by Molecular Dynamics Simulations: Effect of Protonation of Histidine Residues

Biophysical Journal ◽

10.1529/biophysj.104.043448 ◽

2004 ◽

Vol 87 (6) ◽

pp. 3623-3632 ◽

Cited By ~ 76

Author(s):

Emma Langella ◽

Roberto Improta ◽

Vincenzo Barone

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Prion Protein ◽

Conformational Transition ◽

Histidine Residues ◽

Dynamics Simulations

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Molecular dynamics simulations of wild-type and point mutation human prion protein at normal and elevated temperature

Journal of Molecular Graphics and Modelling ◽

10.1016/s1093-3263(01)00113-9 ◽

2001 ◽

Vol 20 (2) ◽

pp. 145-154 ◽

Cited By ~ 44

Author(s):

Eman El-Bastawissy ◽

Michael H. Knaggs ◽

Ian H. Gilbert

Keyword(s):

Molecular Dynamics ◽

Elevated Temperature ◽

Molecular Dynamics Simulations ◽

Point Mutation ◽

Prion Protein ◽

Wild Type ◽

Human Prion Protein ◽

Dynamics Simulations

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Comparison of the unfolding and oligomerization of human prion protein under acidic and neutral environments by molecular dynamics simulations

Chemical Physics Letters ◽

10.1016/j.cplett.2018.07.014 ◽

2018 ◽

Vol 706 ◽

pp. 594-600 ◽

Cited By ~ 4

Author(s):

Ya Gao ◽

Tong Zhu ◽

Chaomin Zhang ◽

John Z.H. Zhang ◽

Ye Mei

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Prion Protein ◽

Human Prion Protein ◽

Dynamics Simulations

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Constant-pH Molecular Dynamics Simulations Reveal a β-Rich Form of the Human Prion Protein

The Journal of Physical Chemistry B ◽

10.1021/jp104753t ◽

2010 ◽

Vol 114 (39) ◽

pp. 12692-12700 ◽

Cited By ~ 73

Author(s):

Sara R. R. Campos ◽

Miguel Machuqueiro ◽

António M. Baptista

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Prion Protein ◽

Constant Ph ◽

Human Prion Protein ◽

Dynamics Simulations ◽

Constant Ph Molecular Dynamics

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Human Prion Protein Helices: Studying Their Stability by Molecular Dynamics Simulations (SUPPLEMENTARY MATERIAL)

Protein and Peptide Letters ◽

10.2174/092986609789055313 ◽

2009 ◽

Vol 16 (9) ◽

pp. 1057-1062 ◽

Cited By ~ 3

Author(s):

Susan Costantini ◽

Angelo Facchiano

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Prion Protein ◽

Human Prion Protein ◽

Supplementary Material ◽

Dynamics Simulations

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Molecular Dynamics Simulations of Human Prion Protein: Importance of Correct Treatment of Electrostatic Interactions

Biochemistry ◽

10.1021/bi991469d ◽

1999 ◽

Vol 38 (42) ◽

pp. 13862-13876 ◽

Cited By ~ 75

Author(s):

J. Zuegg ◽

J. E. Gready

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Prion Protein ◽

Electrostatic Interactions ◽

Correct Treatment ◽

Human Prion Protein ◽

Dynamics Simulations

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Characterization of cell-surface prion protein relative to its recombinant analogue: insights from molecular dynamics simulations of diglycosylated, membrane-bound human prion protein

Journal of Neurochemistry ◽

10.1111/j.1471-4159.2009.05892.x ◽

2009 ◽

Vol 109 (1) ◽

pp. 60-73 ◽

Cited By ~ 26

Author(s):

Mari L. DeMarco ◽

Valerie Daggett

Keyword(s):

Molecular Dynamics ◽

Cell Surface ◽

Molecular Dynamics Simulations ◽

Prion Protein ◽

Human Prion Protein ◽

Membrane Bound ◽

Dynamics Simulations

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One gene, two diseases and three conformations: Molecular dynamics simulations of mutants of human prion protein at room temperature and elevated temperatures

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.20401 ◽

2005 ◽

Vol 59 (2) ◽

pp. 275-290 ◽

Cited By ~ 34

Author(s):

Mohd S. Shamsir ◽

Andrew R. Dalby

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Prion Protein ◽

Room Temperature ◽

Elevated Temperatures ◽

Human Prion Protein ◽

Dynamics Simulations

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Influence of the pathogenic mutations T188K/R/A on the structural stability and misfolding of human prion protein: Insight from molecular dynamics simulations

Biochimica et Biophysica Acta (BBA) - General Subjects ◽

10.1016/j.bbagen.2011.11.013 ◽

2012 ◽

Vol 1820 (2) ◽

pp. 116-123 ◽

Cited By ~ 25

Author(s):

Jingjing Guo ◽

Lulu Ning ◽

Hui Ren ◽

Huanxiang Liu ◽

Xiaojun Yao

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Prion Protein ◽

Structural Stability ◽

Pathogenic Mutations ◽

Human Prion Protein ◽

Dynamics Simulations

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Mutation-Dependent Refolding of Prion Protein Unveils Amyloidogenic-Related Structural Ramifications: Insights from Molecular Dynamics Simulations

ACS Chemical Neuroscience ◽

10.1021/acschemneuro.1c00142 ◽

2021 ◽

Author(s):

Chandrasekaran Palaniappan ◽

Rahul C. Narayanan ◽

Kanagaraj Sekar

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Prion Protein ◽

Dynamics Simulations

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