[PDF][PDF] New UNRES force field package with Fortan 90
EA Lubecka, A Liwo - … Bulletin of Academic Computer Centre in …, 2016 - bibliotekanauki.pl
UNRES is a coarse-grained model of polypeptide chains. Until now, each version of UNRES
(UNRESPACK v. 3.2 and earlier ones) has been written in Fortran 77. Due to the fact that …
(UNRESPACK v. 3.2 and earlier ones) has been written in Fortran 77. Due to the fact that …
Performance of protein-structure predictions with the physics-based UNRES force field in CASP11
P Krupa, MA Mozolewska, M Wiśniewska, Y Yin… - …, 2016 - academic.oup.com
Participating as the Cornell-Gdansk group, we have used our physics-based coarse-grained
UNited RESidue (UNRES) force field to predict protein structure in the 11th Community Wide …
UNited RESidue (UNRES) force field to predict protein structure in the 11th Community Wide …
Use of the UNRES force field in template-assisted prediction of protein structures and the refinement of server models: Test with CASP12 targets
Abstract Knowledge-based methods are, at present, the most effective ones for the
prediction of protein structures; however, their results heavily depend on the similarity of a …
prediction of protein structures; however, their results heavily depend on the similarity of a …
Lessons from application of the UNRES force field to predictions of structures of CASP10 targets
The performance of the physics-based protocol, whose main component is the United
Residue (UNRES) physics-based coarse-grained force field, developed in our laboratory for …
Residue (UNRES) physics-based coarse-grained force field, developed in our laboratory for …
[PDF][PDF] Optimization of the physics-based united-residue force field (UNRES) for protein folding simulations
Understanding the functioning of living cells requires knowledge of structure and long-time
dynamics of proteins and other biological macromolecules, which information is not readily …
dynamics of proteins and other biological macromolecules, which information is not readily …
UNRES server for physics-based coarse-grained simulations and prediction of protein structure, dynamics and thermodynamics
C Czaplewski, A Karczyńska… - Nucleic Acids …, 2018 - academic.oup.com
A server implementation of the UNRES package (http://www. unres. pl) for coarse-grained
simulations of protein structures with the physics-based UNRES model, coined a name …
simulations of protein structures with the physics-based UNRES model, coined a name …
An improved functional form for the temperature scaling factors of the components of the mesoscopic UNRES force field for simulations of protein structure and …
H Shen, A Liwo, HA Scheraga - The Journal of Physical Chemistry …, 2009 - ACS Publications
Coarse-grained or mesoscopic models of proteins and the corresponding force fields are of
great importance because they enable us to reduce the folding simulation time by several …
great importance because they enable us to reduce the folding simulation time by several …
Simulation of protein structure and dynamics with the coarse-grained UNRES force field
Simulations of protein structure were originally based on a hard-sphere potential coupled
with the requirement to avoid steric interactions [Ramachandran, Ramakrishnan, and …
with the requirement to avoid steric interactions [Ramachandran, Ramakrishnan, and …
Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment
A Antoniak, I Biskupek, KK Bojarski… - Journal of Molecular …, 2021 - Elsevier
Abstract The UNited RESidue (UNRES) force field was tested in the 14th Community Wide
Experiment on the Critical Assessment of Techniques for Protein Structure Prediction …
Experiment on the Critical Assessment of Techniques for Protein Structure Prediction …
Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
In this paper we report the improvements and extensions of the UNRES server (https://unres-
server. chem. ug. edu. pl) for physics-based simulations with the coarse-grained UNRES …
server. chem. ug. edu. pl) for physics-based simulations with the coarse-grained UNRES …