Alberto Perez, Joseph A. Morrone, et al.
WIREs Computational Molecular Science
We report a key proof of principle of a new acceleration method [Modeling Employing Limited Data (MELD)] for predicting protein structures by molecular dynamics simulation. It shows that such Boltzmann-satisfying techniques are now sufficiently fast and accurate to predict native protein structures in a limited test within the Critical Assessment of Structure Prediction (CASP) community-wide blind competition.
Alberto Perez, Joseph A. Morrone, et al.
WIREs Computational Molecular Science
Joseph A. Morrone, Alberto Perez, et al.
JCTC
Shulin Zhuang, Leili Zhang, et al.
Journal of Physical Chemistry B
Matteo Aldeghi, David E. Graff, et al.
J. Chem. Inf. Model.