Modeling the structure, dynamics, and transformations of proteins with the UNRES force field
The physics-based united-residue (UNRES) model of proteins (www. unres. pl) has been
designed to carry out large-scale simulations of protein folding. The force field has been …
designed to carry out large-scale simulations of protein folding. The force field has been …
A new protein nucleic‐acid coarse‐grained force field based on the UNRES and NARES‐2P force fields
Based on the coarse‐grained UNRES and NARES‐2P models of proteins and nucleic acids,
respectively, developed in our laboratory, in this work we have developed a coarse‐grained …
respectively, developed in our laboratory, in this work we have developed a coarse‐grained …
[HTML][HTML] Multi-GPU UNRES for scalable coarse-grained simulations of very large protein systems
KM Ocetkiewicz, C Czaplewski, H Krawczyk… - Computer Physics …, 2024 - Elsevier
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 …
simulations because of the advantage of efficient partitioning of atom pairs between the …
Probing protein aggregation using the coarse-grained UNRES force field
AV Rojas, GG Maisuradze, HA Scheraga… - Computer Simulations of …, 2022 - Springer
Protein aggregation is the cause of many, often lethal, diseases, including the Alzheimer's,
Parkinson's, and Huntington's diseases, and familial amyloidosis. Theoretical investigation …
Parkinson's, and Huntington's diseases, and familial amyloidosis. Theoretical investigation …
High performance computing with coarse grained model of biological macromolecules
Abstract The Unified Coarse Grained Model of biological macromolecules (UCGM) that is
being developed in our laboratory is a model designed to carry out large-scale simulations …
being developed in our laboratory is a model designed to carry out large-scale simulations …