Accuracy and Sampling Across Quantum Chemistry and Molecular Modeling

The 2014 Gordon Conference on Computational Chemistry will present a range of cutting-edge methodological developments and applications emphasizing the interplay of model accuracy and ability to sample the underlying physical system. The meeting has traditionally covered both quantum chemistry and classical force field-based modeling. The 2014 conference will attempt to compare and contrast techniques from both of these worlds when applied to a common application area. Sessions will highlight the tradeoffs and opportunities involved in selecting a method to correctly reproduce critical aspects of a system while remaining efficient enough to allow computation of a precise answer. Talks will be balanced between the traditional Conference focus on new methodology, and state-of-the-art applications. Some of the application topics expected to be covered include: sampling for free energy computations, modeling and prediction of pKa values, community-based distributed computing in computational chemistry, NMR-based calculations. The 2014 conference will adhere to the traditional GRC format with talks and posters focusing on new, unpublished work. Extensive time will be allocated for discussion and poster sessions to enable attendees to show and discuss their work. Overall, the goal of the conference is to bring together leading scientists from industry, academia and government to delineate future challenges in the interdisciplinary area of computational chemistry. Also, the conference will be paired with the first-ever Computational Chemistry Gordon Research Seminar, which will allow younger scientists to present their research and be mentored by established scientists in the field.