Molecular simulations play a pivotal role in chemistry, biology, and material sciences, enabling thestudy of complex dynamic properties within systems. Coarse-grained (CG) techniques have emergedas in

Zenodo2024-06-05 更新50

Structure and Mechanical Properties of Human Trichocyte Keratin Intermediate Filament Protein

角蛋白力学性能

生物分子模拟

Keratin is a protein in the intermediate filament family and the key component of hair, nail, and skin. Here we report a bottom-up atomistic model of the keratin dimer, using the complete human kerati

NIAID Data Ecosystem40

The chemical nature of the interaction of natural ligands with G-quadruplexes

G-四链体

生物分子模拟

We provide here computational data corresponding to the manuscript "The chemical nature of the interaction of natural ligands with G-quadruplexes": 1_tleap: Topology and initial coordinate files fo

NIAID Data Ecosystem50

On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds

卤键力场参数化

生物分子模拟

Until recently, the description of halogen bonding by standard molecular mechanics has been poor, owing to the lack of the so-called σ hole localized at the halogen. This region of positive electrosta

NIAID Data Ecosystem40