We report the implementation of our united-residue UNRES force field for simulations of
protein structure and dynamics with massively parallel architectures. In addition to coarse …

Recently, we developed a new approach to protein-structure prediction, which combines
template-based modeling with the physics-based coarse-grained UNited RESidue (UNRES) …

Abstract Graphical Processor Units (GPUs) are nowadays widely used in all-atom molecular
simulations because of the advantage of efficient partitioning of atom pairs between the …

A new approach to the prediction of protein structures that uses distance and backbone
virtual-bond dihedral angle restraints derived from template-based models and simulations …

The method for protein-structure prediction, which combines the physics-based coarse-
grained UNRES force field with knowledge-based modeling, has been developed further …

In this and two accompanying papers, we report the development of our recently proposed
method for optimizing potential-energy functions for protein-structure prediction and folding …

We report major algorithmic improvements of the UNRES package for physics‐based coarse‐
grained simulations of proteins. These include (i) introduction of interaction lists to optimize …

During the protein folding process in computer simulations involving the use of a United
RESidue (UNRES) force field, an additional module was introduced to represent directly the …

By using the maximum likelihood method for force-field calibration recently developed in our
laboratory, which is aimed at achieving the agreement between the simulated …

We explored the energy‐parameter space of our coarse‐grained UNRES force field for large‐
scale ab initio simulations of protein folding, to obtain good initial approximations for …