TITLE

The topology of multidimensional potential energy surfaces: Theory and application to peptide

AUTHOR(S)
Becker, Oren M.; Karplus, Martin
PUB. DATE
January 1997
SOURCE
Journal of Chemical Physics;1/22/1997, Vol. 106 Issue 4, p1495
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Explores topological characteristics of multidimensional potential energy surfaces. Full conformational space mapped on the set of local minima; Partitioning of conformation space into energy-dependent or temperature-dependent attraction basins; Characterization of the shape of the multidimensional surface; Conformation space of the peptide.
ACCESSION #
4149024

 

Related Articles

  • Mapping potential energy surfaces. Yudong Wu; Schmitt, Jeffrey D.; Car, Roberto // Journal of Chemical Physics;7/15/2004, Vol. 121 Issue 3, p1193 

    A recently proposed dynamical method [A. Laio and M. Parrinello, Proc. Natl. Acad. Sci. U.S.A. 99, 12562 (2002)] allows us to globally sample the free energy surface. This approach uses a coarse-grained non-Markovian dynamics to bias microscopic atomic trajectories. After a sufficiently long...

  • Peptide model XXVIII: An exploratory ab initio and density functional study on the side-chain-backbone interaction in N-acetyl-L-cysteine- N-methylamide and N-formyl-L-cysteinamide in their gamma[sub L] -backbone conformations Zamora, M A; Baldoni, H A; Rodriguez, A M; Enriz, R D; Sosa, C P; Perczel, A; Kucsman, A; Farkas, O; Deretey, E; Vank, J C; Csizmadia, I G // Canadian Journal of Chemistry;Jul2002, Vol. 80 Issue 7, p832 

    A conformational and electronic study on the energetically preferred conformations (gamma[sub L] ) of N- and C-protected L-cysteine (P-CONH-CH(CH[sub 2] SH)-CONH-Q, where P and Q may be H or Me) was carried out. After restraining the backbone (BB) conformation to its...

  • Ab initio and DFT conformational analysis of selected flavones: 5,7-dihydroxyflavone (chrysin) and 7,8-dihydroxyflavone. Lau, Ken S; Mantas, Athena; Chass, Gregory A; Ferretti, Fernando H; Estrada, Mario; Zamarbide, Graziela; Csizmadia, Imre G // Canadian Journal of Chemistry;Jul2002, Vol. 80 Issue 7, p845 

    Ab initio and DFT conformational analysis was performed on the flavone derivatives chrysin (5,7-dihydroxyflavone; 2-phenyl-5,7-dihydroxy-4H-1-benzopyran-4-one) and 7,8-dihydroxyflavone (2-phenyl-7,8-dihydroxy-4H-1-benzopyran-4-one). The structural features required for optimal stabilization in...

  • Routes of conformational isomerization of 4-substituted 1,3,2-dioxaborinanes. Valiakhmetova, O.; Bochkor, S.; Kuznetsov, V. // Chemistry of Heterocyclic Compounds;Jun2009, Vol. 45 Issue 6, p742 

    With the help of nonempirical quantum-chemical approximations we have studied the conformational equilibria in a series of 4-substituted 1,3,2-dioxaborinanes. It is shown that the route includes minima corresponding to the equatorial and axial sofa forms, and maxima corresponding to the...

  • Conformational analysis of 5-substituted 1,3-dioxanes. Kuramshina, A. E.; Kuznetsov, V. V. // Russian Journal of Organic Chemistry;Jun2010, Vol. 46 Issue 6, p871 

    Quantum-chemical study on the potential energy surface of 5-alkyl- and 5-phenyl-1,3-dioxanes at the RHF/6-31G( d) level of theory revealed two pathways for conformational isomerizations of the equatorial and axial chair conformers. Potential barriers to this process were estimated. The Gibbs...

  • Molecular conformation of n-alkanes using terrain/funneling methods. Gattupalli, Rajeswar R.; Lucia, Angelo // Journal of Global Optimization;Feb2009, Vol. 43 Issue 2/3, p429 

    Understanding molecular conformation is a first step in understanding the waxing (or formation of crystals) of petroleum fuels. In this work, we study the molecular conformation of typical fuel oils modeled as pure n-alkanes. A multi-scale global optimization methodology based on terrain methods...

  • Conformational analysis of perhydro-1,3,5-dioxazine. Kuznetsov, V.; Khabibullina, G.; Akhmetova, V. // Russian Journal of Organic Chemistry;Jun2012, Vol. 48 Issue 6, p875 

    The article focuses on the conformational analysis of perhydro-1,3,5-dioxazines. It says that the interest in perhydro-1,3,5-dioxazines which are saturated heteroanalogs of cyclohexane that have three seheteroatoms parated by carbon is linked to specificities of their structure distinguished by...

  • Protein structure prediction using basin-hopping. Prentiss, Michael C.; Wales, David J.; Wolynes, Peter G. // Journal of Chemical Physics;Jun2008, Vol. 128 Issue 22, p225106 

    Associative memory Hamiltonian structure prediction potentials are not overly rugged, thereby suggesting their landscapes are like those of actual proteins. In the present contribution we show how basin-hopping global optimization can identify low-lying minima for the corresponding mildly...

  • Conformational analysis of 2-methyl-1,3,2-oxaza- and 2-methyl-1,3,2-oxathiaborinane associates with water molecule. Kuznetsov, V. // Russian Journal of Organic Chemistry;Sep2011, Vol. 47 Issue 9, p1380 

    The structure and conformational behavior of 1: 1 molecular assotsiates of 2-methyl-1,3,2-oxazaand 2-methyl-1,3,2-oxathiaborinanes with water were studied ab initio in terms of HF/6-31G( d) and PBE/3z quantum-chemical approximations. The most stable complexes are formed via hydrogen bonding with...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics