Towards Accurate Free Energy Calculations in Ligand Protein-Binding Studies
- Author
- STEINBRECHER, Thomas1 ; LABAHN, Andreas2
[1] BioMaps Institute, Rutgers University, 610 Taylor Rd., 08854 Piscataway, NJ, United States
[2] Institut für Physikalische Chemie, Universität Freiburg, Albertstr. 23a, 79104 Freiburg, Germany - Source
Current medicinal chemistry. 2010, Vol 17, Num 8, pp 767-785, 19 p ; ref : 173 ref
- ISSN
- 0929-8673
- Scientific domain
- Biochemistry, molecular biology, biophysics; Pharmacology drugs
- Publisher
- Bentham, Oak Park, IL
- Publication country
- United States
- Document type
- Article
- Language
- English
- Author keyword
- Protein-ligand binding computer aided drug design free energy calculations molecular dynamics thermodynamic integration virtual screening
- Keyword (fr)
- AMP Article synthèse Assistance ordinateur Criblage virtuel Dérivé de l'acide cinnamique Energie libre Etude théorique Fixation ligand Fructose-bisphosphatase Hydantoïnes Inhibiteur enzyme Leukocyte elastase Lysozyme Mode liaison Modélisation Méthode champ force Méthode dynamique moléculaire Paracétamol Phosphorylase Propriété thermodynamique Protéine basique Protéine liaison Protéine Prédiction Solvatation Tacrolimus Caféique acide dérivé FKBP12 p-Coumarique acide dérivé Enzyme Esterases Glycosidases Glycosylases Glycosyltransferases Hexosyltransferases Hydrolases Peptidases Phosphoric monoester hydrolases Serine endopeptidases Transferases
- Keyword (en)
- AMP Review Computer aid Virtual screening Cinnamic acid derivatives Free energy Theoretical study Ligand binding Fructose-bisphosphatase Hydantoins Enzyme inhibitor Leukocyte elastase Lysozyme Binding mode Modeling Force field method Molecular dynamics method Paracetamol Phosphorylase Thermodynamic properties Basic protein Binding protein Protein Prediction Solvation Tacrolimus Enzyme Esterases Glycosidases Glycosylases Glycosyltransferases Hexosyltransferases Hydrolases Peptidases Phosphoric monoester hydrolases Serine endopeptidases Transferases
- Keyword (es)
- AMP Artículo síntesis Asistencia ordenador Cribado virtual Cinámico ácido derivado Energía libre Estudio teórico Fijación ligando Fructose-bisphosphatase Hidantoínas Inhibidor enzima Leukocyte elastase Lysozyme Modo de enlace Modelización Método campo fuerza Método dinámico molecular Paracetamol Phosphorylase Propiedad termodinámica Proteína básica Proteína enlace Proteína Predicción Solvatación Tacrolimús Enzima Esterases Glycosidases Glycosylases Glycosyltransferases Hexosyltransferases Hydrolases Peptidases Phosphoric monoester hydrolases Serine endopeptidases Transferases
- Classification
- Pascal
- 002 Biological and medical sciences / 002B Medical sciences / 002B02 Pharmacology. Drug treatments / 002B02W Miscellaneous
- Discipline
- General pharmacology
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 22483660
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.2174/092986710790514453 
https://dx.doi.org/10.2174/092986710790514453
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