Department of Chemistry University of Konstanz 78457 Konstanz Germany

Institute of Organic Chemistry and Biochemistry Academy of Sciences 166 10 Prague Czech Republic

Institute of Organic Chemistry and Biochemistry Academy of Sciences 166 10 Prague Czech Republic ; Department of Chemistry University of Konstanz 78457 Konstanz Germany

Zobrazit více v PubMed

Frank A, Onila I, Möller HM, Exner TE. Toward the Quantum Chemical Calculation of NMR Chemical Shifts of Proteins. Proteins. 2011;79:2189–2202. doi: 10.1002/prot.23041. PubMed DOI

Frank A, Möller HM, Exner TE. Toward the Quantum Chemical Calculation of NMR Chemical Shifts of Proteins. 2. Level of Theory, Basis Set, and Solvents Model Dependence. J Chem Theory Comput. 2012;8:1480–1492. doi: 10.1021/ct200913r. PubMed DOI

Exner TE, Frank A, Onila I, Möller HM. Toward the Quantum Chemical Calculation of NMR Chemical Shifts of Proteins. 3. Conformational Sampling and Explicit Solvents Model. J Chem Theory Comput. 2012;8:4818–4827. doi: 10.1021/ct300701m. PubMed DOI

Dračínský M, Möller HM, Exner TE. Conformational Sampling by Ab Initio Molecular Dynamics Simulations Improves NMR Chemical Shift Predictions. J Chem Theory Comput. 2013;9:3806–3815. doi: 10.1021/ct400282h. DOI:10.1021/ct400282h. PubMed DOI