Role of quantum chemical calculations in molecular biophysics with a historical perspective

High-Level Quantum Chemical Calculations of Ozone-Water Complexes

The structural and energetic characteristics of O3–H2O complexes have been investigated by means of B3LYP, MP2, MP4(SDTQ), CCSD(T) and QCISD(T) methods in conjunction with the AUG-cc-pVDZ and AUG-cc-pVTZ basis sets. Six conformers were found for the O3–H2O complex. Two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional O∙∙∙H hyd...

Molecular diagnostics: a historical perspective.

The rapid growth in molecular diagnostic testing, which has averaged between 10% and 20% per year for the past 5 years, is largely attributable to both breakthroughs in our basic understanding (i.e., the Human Genome Project) and in applied technology. In the past decade, molecular applications have moved from labor-intensive and manual to rapid and automated due to improvements in sample extra...

Spermatozoa: A Historical Perspective

The 100,000th scientific article on the subject of spermatozoa was recently published. Many studies have evaluated the characteristics of this important cell leading to great discoveries. Since its first observation and description in 1677, many important characteristics have been described regarding this highly fascinating gamete. In this review, our objective has been to provide a historical ...

Quantum Mechanics Methods for Molecular Biophysics and Electronic Structure Calculations of Biomolecules

high-level quantum chemical calculations of ozone-water complexes

the structural and energetic characteristics of o3–h2o complexes have been investigated by means of b3lyp, mp2, mp4(sdtq), ccsd(t) and qcisd(t) methods in conjunction with the aug-cc-pvdz and aug-cc-pvtz basis sets. six conformers were found for the o3–h2o complex. two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional o∙∙∙h hyd...