Helen Murray Free Endowed Technical Lecture

Rigoberto Hernandez, PhD

– Gompf Family Professor, Department of Chemistry, Johns Hopkins University

– Director, Open Chemistry Collaborative in Diversity Equity (OXIDE)

• Lean Lecture, Wishart Hall, 11 AM

Dr. Hernandez is a computational and physical chemist who studies nanoscale systems with applications in biology and energy. He is also a leader in building diversity, equity, and inclusion into institutional practices, and has been president of OXIDE (Open Chemistry Collective in Diversity & Equity) for over a decade

Spiral feedback between computation and experiment at the nano-bio interface

The nanoparticles we make today to address problems in energy and human health will enter the environment tomorrow. Will they be benign or will they lead to deleterious downstream effects to our environment? Will those impacts change as the nanoparticles are transformed through their interaction with organisms or the environment? This presents a need for developing and benchmarking design principles for sustainable nanoparticles, and it is being addressed, in party, by the Center for Sustainable Nanotechnology. [ACS Central Science 1, 117 (2015)] Our group contributes to that effort by advancing theoretical and computational frameworks to bridge across molecular scale structure and motion, and the behavior of nanoparticles in complex environments at macro and meso scales. [J. Phys. Chem. B 120, 7297 (2016) and [ACS Central Science 7, 1271 (2021)] The latter includes the contact of nanoparticles with model membranes and other constituents found in the cellular matrix. Our toolkit includes molecular dynamics, enhanced sampling, nonequilibrium statistical mechanics, coarse-graining, and machine learning. We will describe the spiral feedback between simulation and experiment that we are employing to design principles for creating devices optimized for high performance and minimal environmental impact.