Current status of multi-site lambda dynamics, constant-pH molecular dynamics and the pyCHARMM/CHARMM simulation package”.

Professor Brooks is widely recognized as one of the pioneers of modern computational biophysics and biomolecular simulation. His work has profoundly shaped our understanding of protein and nucleic acid dynamics, folding, conformational transitions, free-energy landscapes, and drug-design, and has helped define the theoretical and computational foundations of biomolecular simulations. His group has also played a central role in the development and advancement of CHARMM, one of the most widely used biomolecular simulation programs. Professor Brooks received his Ph.D.

Simulating Energy Transfer and Storage in the Condensed Phase: From Photosynthesis to Batteries

I will discuss recent advances in modeling coupled electronic and vibrational dynamics that govern energy flow in condensed-phase systems. I will first present all-state quantum dynamics simulations of excitation energy transfer in the bacterial light-harvesting complex (LH2), showing how its ~90% efficiency and ~1 ps timescale arise from its concentric pigment architecture and nuclear quantum effects.

Nucleophilic Cobalt Photocatalysis and Organic Photoreductants: Two Enabling Approaches to Organic Synthesis

While carbon-centered radicals have become an increasingly important tool in organic synthesis, the breadth of radical precursors available to synthetic chemists remains underdeveloped. Many of the radical precursors employed in these methods require pre-functionalization of the initial feedstock chemical, adding undesired synthetic steps while generating additional byproducts after radical formation.

Two Hundred Years after Hamilton: Exploring New Formulations of Classical and Quantum Mechanics

Abstract: This talk has three parts. The first part is an introduction to Hamilton’s two monumental papers from 1834-1835, which introduced the Hamilton-Jacobi equation, Hamilton’s equations of motion and the principle of least action [1]. These three formulations of classical mechanics became the three forerunners of quantum mechanics; but ironically none of them is what Hamilton was looking for -- he was looking for a “magical” function, the principal function S from which the entire trajectory history can be obtained just by differentiation (no integration) [2].

Revealing the Hidden World of Metals in Biology

Abstract: Metals are required for life, and microbes have evolved a number of small molecules to compete for, acquire, and utilize metals. Metal-binding compounds are important in a number of fields – these compounds can alter the growth of the microbial communities, enhance plant yields, control harmful pathogens, deliver metals in diseases of deficiencies, or can be used for bioremediation. Systematic methods for the discovery of metal-small molecule complexes from biological samples remain limited.

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