RT Journal Article
T1 Energy minimizations with a combination of two knowledge‐based potentials for protein folding
A1 de Sancho, David
A1 Rey Gayo, Antonio
AB New force fields that are both simple and accurate are needed for computationally efficient molecular simulation studies to give insight into the actual features of the protein folding process. In this work, we assess a force field based on a new combination of two coarse‐grained potentials taken from the bibliography. These potentials have already been proved efficient in representing different types of interactions, namely the side‐chain interactions and the backbone hydrogen bonds. Now we combine them weighing their contribution to the global energy with a very simplified parameterization. To assess this combination of potentials, we use our evolutionary method to carry out energy minimization experiments for a set of all‐α, all‐β, and (α + β) protein structures. Our results, based on the assembly of short rigid native fragments, suggest that this combination of potentials can be successfully employed in coarse‐grained folding simulations.
PB Wiley Periodicals, Inc.
SN 0192-8651
YR 2008
FD 2008
LK https://hdl.handle.net/20.500.14352/92634
UL https://hdl.handle.net/20.500.14352/92634
LA eng
NO de Sancho, D. and Rey, A. (2008), Energy minimizations with a combination of two knowledge-based potentials for protein folding. J. Comput. Chem., 29: 1684-1692.
NO Ministerio de Educación y Ciencia (España)
NO Comunidad Autónoma de Madrid
NO Universidad Complutense de Madrid
DS Docta Complutense
RD 21 ene 2026