. . . "Motivation. Three dimensional structure plays increasing role in the design of molecules with predefined features. Therefore, further development of methods that give 3 D information is necessary. Many molecules of interest are conformationally flexible and difficulties with interpretation of experimental (for example, Nuclear Magnetic Resonance) data may occur. Computational methods are promising tools that can assist to eliminate the above problems. To begin with, however, computational methods and computer programs must be developed that are able to reproduce data for conformationally rigid molecules. Method. The previously developed computer program CICADA was used to describe conformational Potential Energy Surfaces (PESs) of selected molecules. The conformational flexibility of these molecules was deduced from the PESs. Equations describing the NMR technique termed Nuclear Overhauser Enhancement (NOE) were used to characterize NOE for different conformations. Results. The computer program NOESIM"@en . "2" . "2"^^ . "1538-6414" . "A Computer Program for the Simulation of the NOE Effect in NMR Spectroscopy, and Its Implementation into the CICADA Conformational Search Program"@en . "3"^^ . "0"^^ . "Ko\u010Da, Jaroslav" . "0"^^ . . . "P(LN00A016)" . . "[C53C17B4FB70]" . . "A Computer Program for the Simulation of the NOE Effect in NMR Spectroscopy, and Its Implementation into the CICADA Conformational Search Program" . "Internet Electronic Journal of Molecular Design" . "A Computer Program for the Simulation of the NOE Effect in NMR Spectroscopy, and Its Implementation into the CICADA Conformational Search Program"@en . . . . "RIV/00216224:14310/03:00009077!RIV/2004/MSM/143104/N" . . "K\u0159\u00ED\u017E, Zden\u011Bk" . . "2" . . . "Motivation. Three dimensional structure plays increasing role in the design of molecules with predefined features. Therefore, further development of methods that give 3 D information is necessary. Many molecules of interest are conformationally flexible and difficulties with interpretation of experimental (for example, Nuclear Magnetic Resonance) data may occur. Computational methods are promising tools that can assist to eliminate the above problems. To begin with, however, computational methods and computer programs must be developed that are able to reproduce data for conformationally rigid molecules. Method. The previously developed computer program CICADA was used to describe conformational Potential Energy Surfaces (PESs) of selected molecules. The conformational flexibility of these molecules was deduced from the PESs. Equations describing the NMR technique termed Nuclear Overhauser Enhancement (NOE) were used to characterize NOE for different conformations. Results. The computer program NOESIM" . "596835" . "CZ - \u010Cesk\u00E1 republika" . . "RIV/00216224:14310/03:00009077" . "Carlsen, Per H. J." . . "Nuclear Overhauser Enhancement, Computer simulation, molecular mechanics, dingle coordinate driving method"@en . "55-69" . "14310" . "A Computer Program for the Simulation of the NOE Effect in NMR Spectroscopy, and Its Implementation into the CICADA Conformational Search Program" . . "15"^^ .