The increasing accuracy of molecular dynamics force fields parameters and the increasing
resolution of experimental results allow one to carefully compare and complement in silico …

The helical subdomain of the villin headpiece (HP36) is one of the smallest naturally
occurring proteins that folds cooperatively. Its small size, rapid folding, and simple three …

We investigate the relation between backbone and side-chain ordering in a small protein.
For this purpose, we have performed multicanonical simulations of the villin headpiece …

An evolution of procedures to simulate protein structure and folding pathways is described.
From an initial focus on the helix–coil transition and on hydrogen‐bonding and hydrophobic …

The rugged energy landscape of biomolecules and associated large-scale conformational
changes have triggered the development of many innovative enhanced sampling methods …

Background Estimators of free energies are routinely used to judge the quality of protein
structural models. As these estimators still present inaccuracies, they are frequently …

Protein folding is a dynamic process with continuous transitions among different
conformations. In this work, the dynamics in the protein folding network of villin headpiece …

Molecular dynamic (MD) simulations with both implicit and explicit solvent models have
been carried out to study the folding dynamics of HP-36 protein. Starting from the extended …

We present the first applications of an activated method in internal coordinate space for
sampling all‐atom protein conformations, the activation–relaxation technique for internal …

The brominated flame retardants (BFRs) 1, 2-dibromo-4-(1, 2-dibromoethyl) cyclohexane
(TBECH or DBE-DCBH) and allyl 2, 4, 6-tribromophenyl ether (ATE or TBP-AE) are …