Abstract: Beginning with the famous 1929 statement of Paul Dirac concerning the complexity of the application of the fundamental equations of quantum mechanics to chemistry, computers and quantum chemistry have been joined at the hip. Indeed some of the most important developments in computer technology (for example, what was once widely known as 'time sharing”) have been furthered by quantum chemists. This lecture will look at developments in both fields of endeavor from 1940 to the present.

Abstract: Beginning with the famous 1929 statement of Paul Dirac concerning the complexity of the application of the fundamental equations of quantum mechanics to chemistry, computers and quantum chemistry have been joined at the hip. Indeed some of the most important developments in computer technology (for example, what was once widely known as 'time sharing”) have been furthered by quantum chemists. This lecture will look at developments in both fields of endeavor from 1940 to the present.

Abstract: Metropolis Monte Carlo simulations of the eutectic NaK alloy are performed using the Second Moment Approximation (SMA) model potential across a wide range of temperatures at constant pressure. The alloy structure and thermodynamics are analyzed along with the atomic level structures using a variety of structure identification methods. Both enthalpy and density are followed along an annealing process that reveals a clear melting point around 260 K. At lower temperatures, two thermodynamic branches are identified as crystalline and amorphous solids.

Abstract: In this work we have developed a multi-tiered computational platform to study protein-drug interactions. At the beginning of the workflow more efficient and less accurate methods are used to enable large libraries of proteins in many conformations and massive chemical libraries to be screened. At each subsequent step in the workflow a subset of input data is investigated with increased accuracy and more computationally expensive methods. In this work we demonstrate the developed workflow with the investigation of the lymphocyte-specific kinase LCK, which is implicated as a drug target in many cancers and also known to have toxic effects when unintentionally targeted.

Abstract: Hypervalent iodine compounds, in particular trivalent iodine species (lambda-3 iodanes) have become important reagents for the transfer of electrophilic substituents to arenes and other nucleophiles. Quantum chemical studies have shown that iodanes have a rich and often complex reactivity, reminiscent of the one of organometallics. We further explored the reactivity of these compounds based on data-centric models. A large array of iodanes with different electrophilic substituents, different leaving groups and bridges was created and investigated statistically. In this presentation, we show that the kinetic and thermodynamic stability of these reagents can be described by simple structural parameters such as bond lengths. This allows us to develop a stability test for these reagents by using a machine learning technique, e.g., the support vector machine.