Boston (fall 2015)

Bill Swope (IBM Almaden Research Center), Steve Rick (University of New Orleans), and Hank Ashbaugh (Tulane University)

Functional polymers are polymeric materials with interesting and useful properties that can include stimulus-response capability (e.g., changes in shape or other properties in response to changes in temperature, pH, solvent or salt concentration), highly uniform and/or complex structured nanoparticles, or polymers with bioinspired compositions or architectures. Polymer chemists can design and build a wide variety of functional polymers, and many new and exciting applications are being explored. In the nanomedicine realm, polymeric nanoparticles may be useful to facilitate the delivery and targeting of drugs, or to aid in diagnostic imaging, and biomimetic or bioresponsive materials can be employed to replace or adhere to biological tissue. Other potential application areas include use in complex chemical or environmental sensing devices. Dramatic improvements in computational capabilities and molecular modeling techniques learned from related problem areas such as drug-protein binding and protein folding are making functional polymers amenable to computational study. Additionally, recent interest in ways to accelerate the pace of development of advanced materials, such as the Materials Genome Initiative, is bringing experimental chemists closely together with computational chemists, resulting in new and effective models of collaboration. This symposium is meant to expose experimental chemists making and characterizing functional polymers and theoretical chemists involved with simulating them to recent advances in their respective fields. The symposium will address new functional polymeric materials and application areas, new phenomena for study, and other issues related to computational methodology relevant to the modeling of functional polymers, including the need for improved force fields. Both experimental and computational papers will be presented.

Molecular Dynamics Simulations in Drug Discovery

Guanglei Cui (GSK), Devleena Shivakumar (Schrodinger), and Viktor Hornak (Novartis)

The field of molecular dynamics (MD) has entered the era of routine microsecond simulations. As new algorithms and hardware allow us to push the timescales further, there is the need to reassess the utility of MD in drug discovery research. We are looking for presentations that identify key problem areas where MD has a demonstrable impact that cannot be attained through simpler/faster methods. Some of the areas of interest include allostery, binding kinetics, membrane permeability, solubility, protein solution properties, crystal polymorphs, and small molecule binding affinity and selectivity. With this symposium, we encourage creative contributions from all research environments and aim to promote open discussions that thoughtfully advance our understanding of the strengths and weaknesses of MD.

Integrated Approaches in Structure-Based Drug Design

Felix Vajdos (Pfizer) and Veer Shanmugasundaram (Pfizer)

It has been several decades since the concept of structure-based drug design burst upon the medicinal chemistry landscape. In the early days, each structure was a hard-won achievement, requiring months to years of effort. “Design” focused on matching shape and charge complementarity to drive potency and selectivity towards the primary target. In recent years, with the advent of high-brilliance synchrotron sources for x-ray crystallography, advances in biophysical approaches (binding kinetics, thermodynamics, and protein dynamics), and a better appreciation for the nuances of the symphony of subtle interactions that drive protein-ligand interaction (especially the role of water), the term “structure-based” drug design seems almost anachronistic. It is generally appreciated that an integrated approach to structure- and biophysics-driven drug design has emerged.

Designing Chemical Libraries for Screening: Past, Present and Future

Sourav Das (St. Jude Children's Research Hospital) and Anang Shelat (St. Jude Children's Research Hospital)

Chemical library design can affect success rates of screening campaigns. Ensuring chemical diversity and desirable physicochemical properties and removing interference compounds and scaffolds are some steps taken to build a screening library with enhanced probability of a true hit. In this symposium, we invite you to present on successes, failures and lessons learnt in designing screening libraries. If you had all the resources you could ask for, how would you design and enrich your libraries to enhance success rates and reduce time taken to identify an actionable hit? We welcome contributions that describe new and upcoming strategies, integration approaches, and tools and techniques for screening library design that are poised to enhance efficiency in the future for both target based and phenotypic screens.

Measuring “Success” of Molecular Modeling Efforts

Andrew Rusinko (Merck & Co.) and Ed Sherer (Merck & Co.)

To be added shortly.

Accelerated discovery of chemical compounds: Design new polymers and inorganic materials from integration of polymer science, materials science, & informatics

Jane Tseng (Taiwan National University), Joy Cheng (IBM Almaden Research Center), Jed W Pitera (IBM Almaden Research Center), and Julia Rice (IBM Almaden Research Center)

Advanced materials are the foundation in addressing challenges in clean energy and human welfare. In 2011, U.S. Material Genome Initiative (MGI) challenged researchers to reduce the time and resources needed to bring new materials to market. It is projected that by leveraging data mining, data analytics techniques and computational modeling to significantly shorten the R&D cycle in developing new materials. Unlike small molecules, representations, structural and compositional information from materials (such as polymers, composite) are not as precise as small molecules. As a result, methods of retrieving useful data and property prediction would be different. This symposium will bring together experts in the fields of experimental polymer science, materials science, computational chemistry and cheminformatics to explore the ways these fields can be collectively brought to bear to aid in the design of new polymers and new materials for diverse applications. This symposium will include a session on inorganic materials, to allow discussion of how a computational environment might be constructed that would accommodate the synergies and the differences between the approaches used to investigate these different types of chemicals.

Calculating pKa's and Redox Potentials

Michelle Coote (Australian National University) and Berny Schlegel (Wayne State University)

To be added shortly.

“Best in Class” Computational Software by Integration

Alberto Gobbi (Genentech, Inc.) and Patrick Walters (Vertex Pharmaceuticals, Inc.)

Computational chemistry methods cover a wide range of functionality including QSAR, docking, scoring, energy calculations with force fields and higher level methods, optimization algorithm, conformational analysis, molecular simulations and visualization. New methods almost always build on previously developed building blocks and produce results that can be analyzed and visualized with other pre-existing techniques. Improving ways in which existing methods can be integrated with each other and with new methods could significantly improve the progress in the development and validation of new computational tools. Only by combining the best methods can a new tool be truly best in class. This session aims to evaluate successful integration techniques and to start a discussion on how to establish standard interfaces to enable integration of new methods.

Standing Invited Symposia

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

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.