Ab initio calculations on peptide-derived oxazoles and thiazoles: Improved molecular mechanics parameters for the AMBER* force field

被引：0
|
作者：
Christopher D.J. Boden
Gerald Pattenden
机构：
[1] Nottingham University,Department of Chemistry
来源：
Journal of Computer-Aided Molecular Design | 1999年 / 13卷
关键词：
ionophores; oxazole; peptides; thiazole; torsion parameters;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Ab initio calculations at the RHF/6-31G* and MP2/6- 31G*//RHF/6-31G* levels of theory are performed for 2-methyl-4-carboxamido-oxazoles and -thiazoles, including rotational profiles for the ring-carboxamide bond, which showed the expected conjugation and hydrogen bonding effects. On the basis of these data, newly optimised stretch, bend and torsional parameters for the AMBER* force field are derived, along with CHELPG-fitted partial atomic charges.
引用
收藏
页码：153 / 166
页数：13
相关论文
共 50 条
  • [31] Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations
    Koester, Andreas
    Spura, Thomas
    Rutkai, Gabor
    Kessler, Jan
    Wiebeler, Hendrik
    Vrabec, Jadran
    Kuehne, Thomas D.
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2016, 37 (19) : 1828 - 1838
  • [32] Derivation of force field parameters for TIO2-H2O systems from ab initio calculations.
    Bandura, AV
    Sykes, DG
    Kubicki, JD
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2002, 223 : U603 - U603
  • [33] UNUSUAL CONFORMATIONAL-DETERMINING INTERACTIONS IN OXYMETHYLPYRIDINES - AN AB-INITIO STUDY AND AN IMPROVED METHOD FOR REFINING MOLECULAR MECHANICS PARAMETERS
    NORRBY, PO
    WARNMARK, K
    AKERMARK, B
    MOBERG, C
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1995, 16 (05) : 620 - 627
  • [34] Molecular mechanics (MM3*) force field parameters for calculations on palladium olefin complexes with phosphorus ligands
    Hagelin, H
    Svensson, M
    Åkermark, B
    Norrby, PO
    ORGANOMETALLICS, 1999, 18 (22) : 4574 - 4583
  • [35] Ab initio molecular orbital and force field calculations on the interaction of daunomycin with GC base-pair and intercalation within DNA
    Sarma, Rajib L.
    Kalita, Rituraj
    Karim, Murshida
    Bezbaruah, Bipul
    Medhi, C.
    INDIAN JOURNAL OF CHEMISTRY SECTION B-ORGANIC CHEMISTRY INCLUDING MEDICINAL CHEMISTRY, 2008, 47 (10): : 1605 - 1610
  • [36] JOINT TREATMENT OF AB-INITIO AND EXPERIMENTAL-DATA IN MOLECULAR-FORCE FIELD CALCULATIONS WITH TIKHONOVS METHOD OF REGULARIZATION
    KURAMSHINA, GM
    WEINHOLD, F
    KOCHIKOV, IV
    YAGOLA, AG
    PENTIN, YA
    JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (02): : 1414 - 1424
  • [37] Electrostatic frequency maps for amide-I mode of β-peptide: Comparison of molecular mechanics force field and DFT calculations
    Cai, Kaicong
    Zheng, Xuan
    Du, Fenfen
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2017, 183 : 150 - 157
  • [38] Ab initio protein structure prediction with force field parameters derived from water-phase quantum chemical calculation
    Katagiri, Daisuke
    Fuji, Hideyoshi
    Neya, Saburo
    Hoshino, Tyuji
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2008, 29 (12) : 1930 - 1944
  • [39] A reinvestigation of the molecular structure of dimethyl-N-nitramine by gas electron diffraction, ab initio calculations of the molecular geometry and the force field and vibrational spectra
    Shishkov, IF
    Khristenko, LV
    Sipachev, VA
    Vilkov, LV
    Samdal, S
    Gundersen, S
    Palafox, MA
    JOURNAL OF MOLECULAR STRUCTURE, 1999, 485 : 153 - 161
  • [40] A Molecular Dynamics Study of the Role of Adatoms in SAMs of Methylthiolate on Au(111): A New Force Field Parameterized from Ab Initio Calculations
    Longo, Gabriel S.
    Bhattacharya, Somesh Kr.
    Scandolo, Sandro
    JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (28): : 14883 - 14891
12345