Protobiotic Systems Chemistry Analyzed by Molecular Dynamics

Investigation of Melting by Molecular Dynamics Simulation

The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...

A Computational Chemistry Facility for Transition Metal Systems , Molecular Potential Energy Surfaces and Molecular Dynamics

1 Structure & Reactivity of Transition Metal Systems The substantial decrease in execution times afforded by the new hardware facilitated an enormous number of calculations spanning four main areas of transition metal chemistry: organometallic chemistry; coordination chemistry; development of new methodologies; and bioinorganic chemistry. Much of the research involved geometry optimisation of m...

Low-molecular-weight metabolite systems chemistry

*Correspondence: Franz Hadacek, Plant Biochemistry, Albrecht-von-Haller Institut, Georg-August Universität, Justus-von-Liebig-Weg 11, 37077 Göttingen, Germany e-mail: [email protected] Low-molecular-weight metabolites (LMWMs) comprise primary or central and a plethora of intermediary or secondary metabolites, all of which are characterized by a molecular weight below 900 Dalton. The lat...

Computational chemistry of molecular inorganic systems.

Dynamics of transfer RNAs analyzed by normal mode calculation.

Normal mode calculation is applied to tRNAPhe and tRNAAsp, and their structural and vibrational aspects are analyzed. Dihedral angles along the phosphate-ribose backbone (alpha, beta, gamma, epsilon, zeta) and dihedral angles of glycosyl bonds (chi) are selected as movable parameters. The calculated displacement of each atom agrees with experimental data. In modes with frequencies higher than 1...