MP2 and DFT study of natural substrate analog interactions in the LpxC active site

被引:0
|
作者
Dewar, Allison J. L. [1 ]
Johnson, Sarah [1 ]
Malkowski, Sarah N. [1 ]
Peterson, Larryn [1 ]
Cafiero, Mauricio [1 ]
机构
[1] Rhodes Coll, Dept Chem, Memphis, TN 38112 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
622-CHED
引用
收藏
页数:1
相关论文
共 50 条
  • [1] DFT and MP2 study of the effects of mutations on the binding of ligands within the SULT1A3 active site
    Bigler, Diana J.
    Peterson, Larryn W.
    Cafiero, Mauricio
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2015, 1068 : 63 - 71
  • [2] Investigating the active site of LpxC in gram-negative bacteria through interactions with synthesized natural substrate analogues
    Lamanilao, Gene
    Wilson, Kayla
    Malkowski, Sarah
    Cafiero, Mauricio
    Peterson, Larryn
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
  • [3] Conformational study of the alanine dipeptide at the MP2 and DFT levels
    Vargas, R
    Garza, J
    Hay, BP
    Dixon, DA
    JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (13): : 3213 - 3218
  • [4] A DFT and MP2 study of luminescence of gold(I) complexes
    Costa, Paulo J.
    Calhorda, Maria Jose
    INORGANICA CHIMICA ACTA, 2006, 359 (11) : 3617 - 3624
  • [5] MP2//DFT calculations of interaction energies between acetaminophen and acetaminophen analogues and the aryl sulfotransferase active site
    DiGiovanni, Katherine M.
    Hatstat, A. Katherine
    Rote, Jennifer
    Cafiero, Mauricio
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2013, 1007 : 41 - 47
  • [6] The parallel π-π stacking:: a model study with MP2 and DFT methods
    Ye, XY
    Li, ZH
    Wang, WN
    Fan, KN
    Xu, W
    Hua, ZY
    CHEMICAL PHYSICS LETTERS, 2004, 397 (1-3) : 56 - 61
  • [7] Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions
    Riley, Kevin E.
    Platts, James A.
    Rezac, Jan
    Hobza, Pavel
    Hill, J. Grant
    JOURNAL OF PHYSICAL CHEMISTRY A, 2012, 116 (16): : 4159 - 4169
  • [8] A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole
    Pena-Gallego, Angeles
    Rodriguez-Otero, Jesus
    Cabaleiro-Lago, Enrique M.
    JOURNAL OF MOLECULAR MODELING, 2012, 18 (02) : 765 - 770
  • [9] Theoretical study of 2-guanidinobenzimidazole.: HF, MP2 and DFT calculations
    Hernández-García, RM
    Barba-Behrens, N
    Salcedo, R
    Höjer, G
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2003, 637 : 55 - 72
  • [10] A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole
    Angeles Peña-Gallego
    Jesús Rodríguez-Otero
    Enrique M. Cabaleiro-Lago
    Journal of Molecular Modeling, 2012, 18 : 765 - 770