For many biological applications of molecular dynamics (MD) the importance of good sampling in conformational space makes it necessary to eliminate the fastest motions from the system in order to increase the time step. An accurate knowledge of these motions is a necessary prerequisite for such efforts. It is known that harmonic vibrations of bond lengths and bond angles produce the highest fre...

The elastic properties and fracture of two-dimensional graphene were calculated purely from the atomic bonding (stretching and bending) based on molecular mechanics method. Considering the representative unit cell of graphene under various loading conditions, the deformations of carbon bonds and the variations of the interlayer distance could be realized numerically under the geometry constrain...

and CH3COOH) and hydrogen bond vibrations due to both hydroxyl groups of CH3COOH and water molecules. The main spectral feature in the (OH) stretching mode region is the appearance of two broad bands at about 2500 and 1950 cm–1, designated as (AB) and C bands, respectively. The presence of ABC bands with their frequency positions and intensities as well as the OH and OH frequencies are spectros...

Understanding the role of water in governing the kinetics of the self-assembly processes of amphiphilic peptides remains elusive. Here, we use a multistage atomistic-coarse-grained approach, complemented by circular dichroism/infrared spectroscopy and dynamic light scattering experiments to highlight the dual nature of water in driving the self-assembly of peptide amphiphiles (PAs). We show com...

The weak intermolecular interaction between 2,2,2-trifluoroethanol (TFE) and 3-chloro-2-methyl-1propene (CMP) has been investigated by gas phase FTIR spectroscopy and DFT calculations. CMP offers two hydrogen bond docking sites to the hydrogen bond donor: the chlorine atom (O–H/Cl) and the C]C p electron system (O–H/p). DFT calculations suggest that MeOH approaches CMP in five different orienta...

We introduce a simple but computationally very efficient harmonic force field, which works for all fullerene structures and includes bond stretching, bending, and torsional motions as implemented into our open-source code Fullerene. This gives accurate geometries and reasonably accurate vibrational frequencies with root mean square deviations of up to 0.05 Å for bond distances and 45.5 cm(-1) f...

Z. Naturforsch. 54 b, 209-213 (1999); received September 9, 1998 Phosphinine Complex, Platinum, X-Ray Data, NMR Data, frans-Influence C/5-Dichloro-bis(2 ,6 -dimethyl-4 -phenyl-77'-phosphinine)platinum (3) has been prepared by ligand substitution from cis -dichloro(2,5-cyclooctadiene)platinum and characterized by spec­ troscopy ('H , 13C, 31P NMR, IR, UV-Vis), CV and X-ray diffraction (space gro...

A simple approach is presented for using bond-stretching and bond-bending modes to describe the static deformations of carbon nanotubes and related actuation effects. This approach allows us to analyze various phenomena in a unified way and to clarify their relationships. We discuss gap energy modulation by external strains, dimensional and torsional deformations caused by charge injection, and...