This book is a collection of review papers presented at a meeting held at Squaw Valley, California in the summer of 1964. Most of them are concerned with methods of chemical physics as applied to biological problems. The exception is an excellent article on molecular genetics by F. Gros, entitled "The Cell Machinery." It does not include, however, the recent work on the genetic code by Khorana....

Generally, plasma proteins owe their binding capacity to the presence of aminoacid units which enter into intra- and intermolecular hydrophobic bonding with a diverse range of endo- and exogenous chemical substances. The intermolecular interactions between the hydrophobic areas of drug molecules and those of plasma proteins play an important role in drug-macromolecular complex formation and...

This book is a collection of review papers presented at a meeting held at Squaw Valley, California in the summer of 1964. Most of them are concerned with methods of chemical physics as applied to biological problems. The exception is an excellent article on molecular genetics by F. Gros, entitled "The Cell Machinery." It does not include, however, the recent work on the genetic code by Khorana....

We introduce a new hybrid molecular orbital/density-functional modified divide-and-conquer (mDC) approach that allows the linear-scaling calculation of very large quantum systems. The method provides a powerful framework from which linear-scaling force fields for molecular simulations can be developed. The method is variational in the energy, and has simple, analytic gradients and essentially n...

It is now well known that details in the intermolecular potential can significantly affect the qualitative features of a phase diagram where temperature is plotted against density for the coexistence curves among fluid and solid phases. While previous calculations of phase diagrams have assumed a time-invariant potential function, this report concerns the phase diagram for “breathing” molecules...

by John G. Cramer Alternate View Column AV-150

The nature of flavonoids in polar organic solvents solutions is studied using classical molecular dynamics simulations considering quercetin as an archetypical flavonoid and acetone, dimethylformamide dimethyl sulfoxide representatives with different polarity. solvation, intermolecular forces (hydrogen bonding) interactions the are analyzed. Likewise, role on changing solvent properties possibi...

A major challenge in molecular investigations at surfaces has been to image individual molecules, and the assemblies they form, with single-bond resolution. Scanning probe microscopy, with its exceptionally high resolution, is ideally suited to this goal. With the introduction of methods exploiting molecularly-terminated tips, where the apex of the probe is, for example, terminated with a singl...

There are several facets to our interest in temperature, solvent, and isotope effects on NMR chemical shifts. Excepting molecular beam studies, the application of NMR to the elucidation of molecular structure and mechanisms of molecular reactions nearly always involves observations of molecules in some environment. Before NMR can be used to obtain structural and mechanistic information unambigu...