From small to big:understanding noncovalent interactions in chemical systems from quantum mechanical models

Computational chemistry;Noncovalent interactions;Molecular recognition

Ringer, Ashley L. ; Chemistry and Biochemistry

University:Georgia Institute of Technology

Department:Chemistry and Biochemistry

关键词: Computational chemistry;    Noncovalent interactions;    Molecular recognition;   

Others  :  https://smartech.gatech.edu/bitstream/1853/28089/1/ringer_ashley_l_200905_phd.pdf

美国|英语

来源: SMARTech Repository

【 摘 要 】

Noncovalent interactions in complex chemical systems are examined by considering model systems which capture the essential physics of the interactions and applying correlated electronic structure techniques to these systems.Noncovalent interactions are critical to understanding a host of energetic and structural properties in complex chemical systems, from base pair stacking in DNA to protein folding in organic solids.Complex chemical and biophysical systems, such as enzymes and proteins, are too large to be studied using computational techniques rigorous enough to capture the subtleties of noncovalent interactions.Thus, the larger chemical system must be truncated to a smaller model system to which rigorous methods can be applied in order to capture the essential physics of the interaction.Computational methodologies which can account for high levels of electron correlation, such as second-order perturbation theory and coupled-cluster theory, must be used.These computational techniques will be used to study several types (pi stacking, S/pi, and C-H/pi) of noncovalent interactions in two chemical contexts: biophysical systems and organic solids.