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Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors.
Calderón, Jacqueline C; Plut, Eva; Keller, Max; Cabrele, Chiara; Reiser, Oliver; Gervasio, Francesco L; Clark, Timothy.
Affiliation
  • Calderón JC; Computer-Chemistry-Center, Department of Chemistry and Pharmacy, Friedrich-Alexander-University Erlangen-Nuernberg, Naegelsbachstr. 25, Erlangen 91052, Germany.
  • Plut E; Institute of Organic Chemistry, Faculty of Chemistry and Pharmacy, University of Regensburg, Regensburg 93040, Germany.
  • Keller M; Institute of Pharmacy, Faculty of Chemistry and Pharmacy, University of Regensburg, Regensburg D-93040, Germany.
  • Cabrele C; Institute of Organic Chemistry, Faculty of Chemistry and Pharmacy, University of Regensburg, Regensburg 93040, Germany.
  • Reiser O; Institute of Organic Chemistry, Faculty of Chemistry and Pharmacy, University of Regensburg, Regensburg 93040, Germany.
  • Gervasio FL; Pharmaceutical Sciences, University of Geneva, Geneva CH-1211, Switzerland.
  • Clark T; Computer-Chemistry-Center, Department of Chemistry and Pharmacy, Friedrich-Alexander-University Erlangen-Nuernberg, Naegelsbachstr. 25, Erlangen 91052, Germany.
J Chem Inf Model ; 64(1): 205-218, 2024 01 08.
Article in En | MEDLINE | ID: mdl-38150388
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Vasopressins / Receptors, G-Protein-Coupled Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2024 Type: Article Affiliation country: Germany
Fulltext
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Vasopressins / Receptors, G-Protein-Coupled Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2024 Type: Article Affiliation country: Germany