San Francisco 2014

Macrocycles in small-molecule drug discovery

Maxwell D Cummings (Janssen Research & Development)

Natural product macrocycles have served drug discovery well, and synthetic macrocycles are increasingly being pursued in this area. This symposium will discuss computational, medicinal chemistry and chemical synthesis aspects of macrocycles in small-molecule drug discovery, including theoretical and experimental studies aimed at broadening our general understanding as well as case studies describing specific drug discovery examples, with contributions from academic and pharmaceutical industry scientists.

Quantum Chemical Calculation of Molecular Properties: A Tribute to Professor Nicholas C. Handy

Julia E Rice (IBM Almaden Research Center) & Timothy J Lee (Space Science & Astrobiology Division, NASA Ames Research Center)

Professor Nicholas C. Handy was one of the pioneers in the analytical calculation of many different types of molecular properties using electronic structure theory including geometrical gradients and second derivatives, which allow one to search and characterize potential energy surfaces (PESs); static electrical properties such as dipole moments and polarizabilities; time-dependent electrical properties such as frequency dependent polarizabilities and hyperpolarizabilities, which allow one to compute values for second harmonic generation, and the optical Kerr effect; higher-order geometrical derivatives, which allow one to compute rovibrational spectroscopic constants and fundamental vibrational frequencies; and mixed geometrical and electrical derivatives, which allow one to compute infrared (IR) intensities, for example. Professor Handy also helped to pioneer the calculation of accurate vibrationally averaged properties coupling solutions of the nuclear Schrödinger equation with global property or potential energy surfaces. The five day symposium will encompass the full range of research from Professor Handy’s work with invited and contributed talks presenting the current state-of-the art in the quantum chemical calculation of molecular properties.

Modeling the effects of water and solvation in biological systems: Developments and applications

Ray Luo (University of California, Irvine) & Emil Alexov (Clemson University)

Biological macromolecules function in water and their stability, dynamics and interactions are strongly influenced by the water phase. Because of that, practically any computational modeling of biological system has to account for the effects originating from the solvent, either explicitly considering water molecules or implicitly calculating solvation effects. Hybrid models are available as well. The goal of this symposium is to bring together researchers with common interests in developing and utilizing methods for modeling effects of water and solvation on biophysical properties of biological macromolecules (protein, DNA and RNA) and their complexes. It is expected that the symposium will forge new collaborations or strengthen ongoing collaborations on common interesting problems. It will reveal the strengths and weaknesses of existing approaches and will help making further improvements. In addition, the symposium will be used to identify important new questions and to guide extension of theoretical and computational models.

Modeling of protein kinases and phosphorylation: protein dynamics, regulation, function and signal transduction

Chia-en A Chang (University of California, Riverside) and Matthew Jacobson (University of California, San Francisco)

Protein phosphorylation is the most well-known type of post-translational modification used in signal transduction, and protein kinases are the key regulators. They affect every cellular process, and computational modeling and simulations have been used as powerful tools to study the structural bases of regulation by protein kinases and phosphorylation. This symposium aims to bring researchers together to discuss the structure and dynamic behavior of kinases and phospho-proteins, how the structure and dynamics are changed when phosphorylated and/or bound with other proteins associated with it, and how the changes lead regulation and affect protein function. Key signaling modules, such as the SH2 domain, will also be covered. The computational work could drive experiments and has practical application in the design of allosteric inhibitors and activators of kinases. The symposium is of interest to scientists in both academic and pharmaceutical industry.

Modeling and simulations of electrochemical interfaces and materials for energy storage

Kevin Leung (Sandia National Lab) and Oleg Borodin (Army Research Laboratory)

Electrochemical interfaces are ubiquitous in nature and are present in a variety of technologies ranging from energy storage and generation to corrosion. Development of devices such as batteries, double layer capacitors and fuel cells critically depends on understanding interfacial electrochemical phenomena and ability to tailor materials response, reactions and compatibility. Understanding of electrochemical interfaces and interfacial processes is complicated and interdisciplinary, as it requires adequate representation of solid, glassy and liquid materials which often exhibit disparate relaxation time scales and length scales (e.g., electronic, ionic, or more coarse grained descriptions). The coupling of electrochemical reactions with charge transport, and the need to adequately include electric fields/interfacial charges in the models, add to the computational challenge. Building comprehensive models and simulations tools for efficient and predictive modeling of electrochemical interfaces requires a diverse set of methodologies to effectively couple multiple methodologies across time and length scales. Even the application of a single methodology (e.g., DFT methods that can in principle deal with both electrons and electrolytes) to mimic experimental electrochemical conditions faces formidable fundamental obstacles. In order to facilitate progress in this area; cross fertilization and exchange of ideas between numerous modeling/simulation methodologies and experimental findings is needed.

The envisioned symposia will provide a discussion platform for modeling and computational scientists to exchange ideas on development of novel methodologies and application of the existing methods to understanding structural properties, electrochemical reactions, transport processes under applied electric field at interfaces, as well as how these processes are coupled together. Both theoretical developments and application focused contributions are solicited. While primarily focus will be on the charge, mass transport and electrochemical reactions in batteries, double layer capacitors and fuel cells, theoretical developments benefiting broad range of electrochemical problems are welcome.

Teach-Discover-Treat: Results of the 2014 Challenge

Hanneke Jensen (Novartis), Rommie Amaro (UCSD), Yufeng Jane Tseng (National Taiwan University), Wendy Cornell (Merck and Co.), Patrick Walters (Vertex) and Emilio Xavier Esposito (exeResearch LLC)

Description to be provided shorly.

Standing Invited Symposia

These are invited symposia or member-contributed symposia that occur at every or alternating national ACS meetings.


Emilio Xavier Esposito (exeResearch LLC) & Scott A Wildman (Washington University, St. Louis)

Emerging Technologies in Computational Chemistry (COMP webpage)

Curt Breneman (RPI)

The competition is open to all. In order to participate, you must submit a regular short ACS abstract via the ACS Program and Abstract Creation System (PACS) on the ACS web site. It is also necessary to e-mail a longer (~1000-word) abstract to the symposium organizer. The talks must be original, not repeats of talks at other ACS symposia. The long abstracts will be evaluated and those individuals selected for an oral presentation at the symposium will be notified. Applications for the Emerging Technologies Symposium that cannot be accepted for the competition will be rescheduled in one of the other COMP sessions at the meeting.