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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.

Darrin York attends CHARMM Developers Meeting at Harvard University

Darrin York attended the CHARMM Developers Meeting at Harvard University this weekend.

New GPU-accelerated pmemdGTI module offers over 2 orders of magnitude speedup in free energy calculations

New in the AMBER pipeline: GPU-accelerated Thermodynamic Integration free energy method for fast and accurate protein-ligand binding affinity prediction.

Emily Atieh Presents at the Chemistry Education Research Conference at Miami University

Emily Atieh attended the Graduate Student/Post-Doc Chemistry Education Research Conference at Miami University in Oxford, Ohio. The title of the presentation was "Implementation and Evaluation of an Undergraduate Certificate in Chemistry Education Program."


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