Publications [#231926] of David N. Beratan

Journal Articles
  1. Hu, X; Hu, H; Beratan, DN; Yang, W, A gradient-directed Monte Carlo approach for protein design., Journal of Computational Chemistry, vol. 31 no. 11 (August, 2010), pp. 2164-2168 [20186860], [doi] .

    We develop a new global optimization strategy, gradient-directed Monte Carlo (GDMC) sampling, to optimize protein sequence for a target structure using RosettaDesign. GDMC significantly improves the sampling of sequence space, compared to the classical Monte Carlo search protocol, for a fixed backbone conformation as well as for the simultaneous optimization of sequence and structure. As such, GDMC sampling enhances the efficiency of protein design.