Theory and practice of coarse-grained molecular dynamics of biologically important systems
Molecular dynamics with coarse-grained models is nowadays extensively used to simulate
biomolecular systems at large time and size scales, compared to those accessible to all …
biomolecular systems at large time and size scales, compared to those accessible to all …
A Practical Guide to All-Atom and Coarse-Grained Molecular Dynamics Simulations Using Amber and Gromacs: A Case Study of Disulfide-Bond Impact on the …
Intrinsically disordered proteins (IDPs) pose challenges to conventional experimental
techniques due to their large-scale conformational fluctuations and transient structural …
techniques due to their large-scale conformational fluctuations and transient structural …
Long-time dynamics of selected molecular-motor components using a physics-based coarse-grained approach
A Liwo, M Pyrka, C Czaplewski, X Peng, AJ Niemi - Biomolecules, 2023 - mdpi.com
Molecular motors are essential for the movement and transportation of macromolecules in
living organisms. Among them, rotatory motors are particularly efficient. In this study, we …
living organisms. Among them, rotatory motors are particularly efficient. In this study, we …
[HTML][HTML] Theoretical investigation of the coronavirus SARS-CoV-2 (COVID-19) infection mechanism and selectivity
The SARS-CoV-2 virus, commonly known as COVID-19, first occurred in December 2019 in
Wuhan, Hubei Province, China. Since then, it has become a tremendous threat to human …
Wuhan, Hubei Province, China. Since then, it has become a tremendous threat to human …
[PDF][PDF] Automated Protein Secondary Structure Assignment from Cα Positions Using Neural Networks. Biomolecules 2022, 12, 841
MN Saqib, JD Krys, D Gront - 2022 - academia.edu
The assignment of secondary structure elements in protein conformations is necessary to
interpret a protein model that has been established by computational methods. The process …
interpret a protein model that has been established by computational methods. The process …
Automated Protein Secondary Structure Assignment from Cα Positions Using Neural Networks
MN Saqib, JD Kryś, D Gront - Biomolecules, 2022 - mdpi.com
The assignment of secondary structure elements in protein conformations is necessary to
interpret a protein model that has been established by computational methods. The process …
interpret a protein model that has been established by computational methods. The process …