It has been over 250 years since Benjamin Franklin, fascinated with the wave-stilling effect
of oil on water, performed his famous oil-drop experiments; nevertheless, the behavior of …

OpenMM is a software toolkit for performing molecular simulations on a range of high
performance computing architectures. It is based on a layered architecture: the lower layers …

We evaluate the performance of the most widely used wave function, density functional
theory, and semiempirical methods for the description of noncovalent interactions in a set of …

Thermodynamic methods based on conductor-like screening models (COSMO) originated
from the use of solvation thermodynamics and computational quantum mechanics. These …

The conformations of desolvated ubiquitin ions, lifted into the gas phase by electrospray
ionization (ESI), were characterized by ion mobility spectrometry (IMS) and compared to the …

G-rich DNA sequences are able to fold into structures called G-quadruplexes. To obtain
general trends in the influence of loop length on the structure and stability of G-quadruplex …

Alanine scanning mutagenesis of protein–protein interfacial residues can be applied to a
wide variety of protein complexes to understand the structural and energetic characteristics …

Locked nucleic acids (LNAs) containing one or more 2 '-O, 4 '-C-methylene-linked bicyclic
ribonucleoside monomers possess a number of the prerequisites of an effective antisense …

Time scale control of molecular interactions is an essential part of biochemical systems, but
very little is known about the structural factors governing the kinetics of molecular …

Cu2+ binding to Alzheimer's β (Aβ) peptides in amyloid fibrils has attracted broad attention,
as it was shown that Cu ion concentration elevates in Alzheimer's senile plaque and such …