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Enhancing Biomolecular Simulations with Hybrid Potentials Incorporating NMR Data.
Qi, Guowei; Vrettas, Michail D; Biancaniello, Carmen; Sanz-Hernandez, Maximo; Cafolla, Conor T; Morgan, John W R; Wang, Yifei; De Simone, Alfonso; Wales, David J.
Affiliation
  • Qi G; Department of Chemistry, University of Cambridge, Lensfield Road, CambridgeCB2 1EW, U.K.
  • Vrettas MD; Department of Pharmacy, University of Naples Federico II, 80131Naples, Italy.
  • Biancaniello C; Department of Pharmacy, University of Naples Federico II, 80131Naples, Italy.
  • Sanz-Hernandez M; Department of Life Sciences, Imperial College London, South Kensington, LondonSW7 2AZ, U.K.
  • Cafolla CT; Department of Chemistry, University of Cambridge, Lensfield Road, CambridgeCB2 1EW, U.K.
  • Morgan JWR; Department of Chemistry, University of Cambridge, Lensfield Road, CambridgeCB2 1EW, U.K.
  • Wang Y; Department of Chemistry, University of Cambridge, Lensfield Road, CambridgeCB2 1EW, U.K.
  • De Simone A; Department of Pharmacy, University of Naples Federico II, 80131Naples, Italy.
  • Wales DJ; Department of Chemistry, University of Cambridge, Lensfield Road, CambridgeCB2 1EW, U.K.
J Chem Theory Comput ; 18(12): 7733-7750, 2022 Dec 13.
Article in En | MEDLINE | ID: mdl-36395419
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Proteins / Molecular Dynamics Simulation Language: En Journal: J Chem Theory Comput Year: 2022 Document type: Article Affiliation country: United kingdom Country of publication: United States
Fulltext
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Proteins / Molecular Dynamics Simulation Language: En Journal: J Chem Theory Comput Year: 2022 Document type: Article Affiliation country: United kingdom Country of publication: United States