TY - JOUR T1 - Protein structure prediction by tempering spatial constraints JF - Journal of Computer-Aided Molecular Design Y1 - 2005 A1 - Dominik Gront A1 - Andrzej KoliƄski A1 - Ulrich H. E. Hansmann KW - Algorithms KW - Computer Simulation KW - Monte Carlo Method KW - Protein Conformation KW - Temperature AB - The probability to predict correctly a protein structure can be enhanced through introduction of spatial constraints - either from NMR experiments or from homologous structures. However, the additional constraints lead often to new local energy minima and worse sampling efficiency in simulations. In this work, we present a new parallel tempering variant that alleviates the energy barriers resulting from spatial constraints and therefore yields to an enhanced sampling in structure prediction simulations. VL - 19 SN - 1082200590160 UR - http://www.pubmedcentral.nih.gov/articlerender.fcgi?artid=1473033&tool=pmcentrez&rendertype=abstract ER -