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Highlights

Ken Selected to Receive BASF Corporation Catalysts Division Fellowship

Graduate student Ken Kostenbader was selected as the BASF Corporation Catalysts Division Fellow for the 2018-2019 academic year in recognition of his strong academic record, honors, awards, outreach, and other meritorious credentials. Working with the York Group, Ken is engaged in the development of computational methods and molecular simulation tools to study the principles of biocatalysis, with the long-term goal of enabling computational enzyme design for industrially relevant chemical conversions.

Abir Ganguly wins Best Poster at the Rutgers Postdoctoral Symposium!

Abir highlighted his research at the 9th Annual Rutgers Postdoc Symposium, winning "Best Poster" for his presentation titled "Catalysis in Varkud Satellite Ribozyme." It focused on investigating the dynamical structure and catalytic mechanism of the Varkud satellite ribozyme, a catalytic RNA which happens to be by far the largest of the nucleolytic ribozyme. Augmented reality was used to visualize the tertiary structure of the ribozyme and its active site during various stages of the catalytic reaction.

York Group Takes Retreat in Florida Following ACS Meeting

After the intense activity of the New Orleans ACS meeting, the York group had a retreat to North Florida, near Gainesville, the homes of UFL collaborators Adrian Roitberg and Michael Harris who joined in discussions. As a result, the York lab has initiated new collaborative projects that will be ongoing and require more regular meetings. The retreat itself combined discussions, brainstorming sessions, and team-building activities (AGENDA). The outcome is that the group has developed a strategic plan with specific goals and set milestones for the upcoming year.

LBSR Makes a Big Impact at the 255th ACS Meeting in New Orleans

The Laboratory for Biomolecular Simulation Research made a big impact at the recent 255th American Chemical Society National Meeting in New Orleans, LA (Mar. 18-22, 2018).

New GPU-accelerated free energy method in JCTC

Timothy Giese and Darrin York have published a new paper that reports a GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method in the Journal of Chemical Theory and Computation. The method has the practical advantage that no modification of the main MD code is required to propagate the dynamics, enabling all the performance benefits of GPU-acceleration to be realized, in addition to unlocking the full spectrum of features available within the MD software, such as Hamiltonian replica exchange (HREM).

Colin wins Reid Award for Outstanding Accomplishments in Doctoral Research

Graduate student Colin Gaines was selected among three other graduate students in the Rutgers Chemistry Department to receive the distinguished Reid Award for Outstanding Accomplishments in Doctoral Research. This award included a talk by Colin, titled "Computational RNA Enzymology: Unraveling the Catalytic Mechanism of the Twister Ribozyme. "

Ken and Emily Win Van Dyke Award for Excellence in Research

Graduate students Ken Kostenbader and Emily Atieh were both awarded the Van Dyke Award for Excellence in Research during the Rutgers Graduate Student Awards Ceremony. Both Ken and Emily are third year Ph.D. candidates.

Emily Atieh Publishes Book Chapter in ACS Symposium Series

Emily Atieh has her book chapter published in the ACS Symposium Series, "Online Course Development and the Effect on the On-Campus Classroom." The chapter, titled "Creation of Academic Social Networks (ASNs) for Effective Online eLearning Communities," discusses the development and use of our own in-house eLearning system.

Colin Gaines has paper accepted into Angewandte Chemie

Graduate student Colin Gaines has his paper accepted into Angewandte Chemie! This paper is titled "Model for the Functional Active State of the TS Ribozyme from Molecular Simulation" and discusses the use of MD simulations and molecular solvation theory to predict a key structural rearrangement of the twister-sister (TS) ribozyme crystal structure.

Darrin York to give Closing Plenary Talk at QM/MM Methods and Applications conference At University of Manchester

Darrin York will be delivering the closing Plenary talk at the QM/MM Methods and Applications: Probing complex systems in biology and materials conference at the University of Manchester, UK.

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