The development of novel methods and new molecules to explore and interrogate biological processes is a key objective of biophysical scientists and chemical biologists. In this
presentation I will describe ongoing efforts to establish physics-based approaches to explore
and examine a range of systems from the activation of gene transcription and translation to the
targeted design of small molecule inhibitors of RNA “excited states”. I will describe a novel approach to “learning” and extending, for extrapolation/interpolation, modern force fields and illustrate the utility of such methods, together with recently developed implicit solvent models, to examine the quality of these force fields. Building on these approaches, I will describe ongoing collaborative efforts to establish efficacious small molecule transcriptional activators through coupled cycles of computation/modeling and design as well as the application of these ideas to explore potential small molecule inhibitors of A-site RNA “excited state” conformations. Acknowledgement. This work was supported by the National Institutes of Health through grant GM0367554
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