Prediction of Peptide Conformation by Multicanonical Algorithm: A New Approach to the Multiple-Minima Problem [PDF]
J.Comput.Chem. 14 (1993) 1333-1338, 1993 We apply a recently developed method, multicanonical algorithm, to the problem of tertiary structure prediction of peptides and proteins. As a simple example to test the effectiveness of the algorithm, Met-enkephalin is studied and the ergodicity problem, or multiple-minima problem, is shown to be overcome by this algorithm.
arxiv
Neurobiology of Disease, 2020 Neuropeptides are important signalling molecules in the brain and alterations in their expression levels have been linked to neurological disorders such as Parkinson's disease. It is challenging to map neuropeptide changes across and within brain regions
Heather Hulme +10 more
doaj
Molecular dynamics, Langevin, and hybrid Monte Carlo simulations in multicanonical ensemble [PDF]
Chem. Phys. Lett. 259 (1996) 321 -330, 1997 We demonstrate that the multicanonical approach is not restricted to Monte Carlo simulations, but can also be applied to simulation techniques such as molecular dynamics, Langevin, and hybrid Monte Carlo algorithms. The effectiveness of the methods are tested with an energy function for the protein folding problem.
arxiv
Nuclear‐Magnetic‐Resonance Study on Met‐enkephalin and Met‐enkephalin [PDF]
, 1979 Tsutomu Higashijima +3 more
openalex +1 more source
Variation of the Energy Landscape of a Small Peptide under a Change from the ECEPP/2 Force Field to ECEPP/3 [PDF]
J. Phys. Chem. B 101 (1997) 3304 -3310, 1997 The multicanonical ansatz is used to study variations in the energy landscape of a small peptide, Met-enkephalin, under a change from the ECEPP/2 force field to ECEPP/3. Local minima with energies up to 5 kcal/mol higher than the global minima are sampled and classified according to H-bridges and backbone angles.
arxiv
Toksikologija bioregulatora kao potencijalnih bioloških agensa [PDF]
, 2005 Bioregulators or modulators are biochemical compounds such as peptides, that occur naturally in organisms. Advances in biotechnology create the potential for the misuse of peptide bioregulators in offensive biological weapons programmes.
Slavko Bokan
core +1 more source
PHARMACOLOGICAL AND ELECTROPHYSIOLOGICAL STUDIES OF MORPHINE AND ENKEPHALIN ON RAT SUPRASPINAL NEURONES AND CAT SPINAL NEURONES [PDF]
, 1978 J. Davies, A. Dray
openalex +1 more source
Calculation of free energy landscapes: A Histogram Reweighted Metadynamics approach [PDF]
arXiv, 2010 We present an efficient method for the calculation of free energy landscapes. Our approach involves a history dependent bias potential which is evaluated on a grid. The corresponding free energy landscape is constructed via a histogram reweighting procedure a posteriori.
arxiv
Proposal for the biologically active conformation of opiates and enkephalin. [PDF]
, 1977 Fredric A. Gorin, Garland R. Marshall
openalex +1 more source