Two-dimensional (2D) optical spectroscopy utilizing multiple ultrafast coherent laser pulses
in the infrared or UV-vis frequency range has been used to study protein structure and …

Computer simulation of molecular systems enables structure–energy–function relationships
of molecular processes to be described at the sub‐atomic, atomic, supra‐atomic, or supra …

Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …

The ff94 force field that is commonly associated with the Amber simulation package is one of
the most widely used parameter sets for biomolecular simulation. After a decade of …

Successive parameterizations of the GROMOS force field have been used successfully to
simulate biomolecular systems over a long period of time. The continuing expansion of …

A 100 ns molecular dynamics simulation of penta‐alanine in explicit water is performed to
study the reversible folding and unfolding of the peptide. Employing a standard principal …

We propose a new approach for force field optimizations which aims at reproducing
dynamics characteristics using biomolecular MD simulations, in addition to improved …

Trp-cage is a designed 20-residue polypeptide that, in spite of its size, shares several
features with larger globular proteins. Although the system has been intensively investigated …

It has recently been suggested by Mu et al [Proteins 58, 45 (2005)] to use backbone dihedral
angles instead of Cartesian coordinates in a principal component analysis of molecular …

The ϕ, ψ backbone angle distribution of small homopolymeric model peptides is
investigated by a joint molecular dynamics (MD) simulation and heteronuclear NMR study …