The quantum nature of electrons and nuclei is manifested in countless biological events
including the rearrangements of electrons in biochemical reactions, electron and proton …

Ultrafast processes in light-absorbing proteins have been implicated in the primary step in
the light-to-energy conversion and the initialization of photoresponsive biological functions …

In this paper we review the current status of high-performance computing applications in the
general area of drug discovery. We provide an introduction to the methodologies applied at …

The rhodopsin crystal structure provides a structural basis for understanding the function of
this and other G protein–coupled receptors (GPCRs). The major structural motifs observed …

Diane Lynch1, Dow Hurst1, Patti Reggio1, Alan Grossfield2, Mike Pitman3. 1University of
North Carolina, Greensboro, Greensboro, NC, USA, 2University of Rochester School of …

Understanding the fate of an electronically excited molecule constitutes an important task for
theoretical chemistry, and practical implications range from the interpretation of atto‐and …

A solvent-driven doubly threaded rotaxane dimer based on an amino-modified copillar [5]
arene was prepared using bis (trifluoromethyl) phenyl isocyanate as stoppers. By …

The primary event that initiates vision is the photoinduced isomerization of retinal in the
visual pigment rhodopsin (Rh). Here, we use a scaled quantum mechanics/molecular …

We demonstrate that a “brute force” quantum chemical calculation based on an ab initio
multiconfigurational second order perturbation theory approach implemented in a quantum …

T-ray wavelengths are long enough to pass through dry, nonpolar objects opaque at visible
wavelengths, but short enough to be manipulated by optical components to form an image …