Molecular dynamics simulation for all
The impact of molecular dynamics (MD) simulations in molecular biology and drug discovery
has expanded dramatically in recent years. These simulations capture the behavior of …
has expanded dramatically in recent years. These simulations capture the behavior of …
Integration of molecular docking analysis and molecular dynamics simulations for studying food proteins and bioactive peptides
In silico tools, such as molecular docking, are widely applied to study interactions and
binding affinity of biological activity of proteins and peptides. However, restricted sampling of …
binding affinity of biological activity of proteins and peptides. However, restricted sampling of …
[HTML][HTML] Scalable molecular dynamics on CPU and GPU architectures with NAMD
NAMD is a molecular dynamics program designed for high-performance simulations of very
large biological objects on CPU-and GPU-based architectures. NAMD offers scalable …
large biological objects on CPU-and GPU-based architectures. NAMD offers scalable …
Automated exploration of the low-energy chemical space with fast quantum chemical methods
We propose and discuss an efficient scheme for the in silico sampling for parts of the
molecular chemical space by semiempirical tight-binding methods combined with a meta …
molecular chemical space by semiempirical tight-binding methods combined with a meta …
Enhanced sampling methods for molecular dynamics simulations
J Hénin, T Lelièvre, MR Shirts, O Valsson… - ar** algorithmic approaches for the rational design and discovery of materials can
enable us to systematically find novel materials, which can have huge technological and …
enable us to systematically find novel materials, which can have huge technological and …
Dynamic personalities of proteins
K Henzler-Wildman, D Kern - Nature, 2007 - nature.com
Because proteins are central to cellular function, researchers have sought to uncover the
secrets of how these complex macromolecules execute such a fascinating variety of …
secrets of how these complex macromolecules execute such a fascinating variety of …