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제118회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Assessment of CCSD(T), MP2, DFT methods for the interactions of peptide backbone and water molecules

등록일
2016년 8월 31일 17시 22분 05초
접수번호
2272
발표코드
PHYS.P-433 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 13일 (목요일) 11:00~12:30
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
강남숙, 강영기1,*
충남대학교 신약전문대학원, Korea
1충북대학교 화학과, Korea
The CCSD(T), MP2, and dispersion-corrected DFT levels of theory with various basis sets are assessed to understand the interactions of N-methylacetamide (NMA), one of the simplest models for protein backbone, and water molecules. The B97X-D/6-311++G(d,p) level of theory provided the best results of rotational constants for the structures of NMA and water hexamers consistent with the values from microwave experiments. The B97X-D/def2-QZVP level of theory provided a good performance for binding energies of NMA and water molecules with RMSD = 0.05 kcal mol-1 with respect to the values at the higher CCSD(T)/CBS-aTQ limit level of theory with aug-cc-pVTZ and aug-cc-pVQZ basis sets. The double-hybrid B2PLYP-D3BJ and meta-hybrid M06-2X functionals with the def2-QZVP basis set resulted the RMSDs of 0.08 and 0.10 kcal mol-1, respectively, with respect to the values at the CCSD(T)/CBS-aTQ limit level of theory, which is similar to the RMSD of 0.09 kcal mol-1 at the CCSD(T)/CBS-TQ limit level of theory with cc-pVTZ and cc-pVQZ basis sets. Thus, the B97X-D/def2-QZVP//B97X-D/6-311++G(d,p) level of theory can be a good level of theory to calculate the structures and binding energies of peptide backbone and water molecules around the active sites of protein-ligand complexes.

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