Catalysis is a key technology, since it allows for increased levels of selectivity and efficacy of chemical transformations. While significant progress can be made by rational design or engineered step-by-step improvements, many pressing challenges in the field require the discovery of new and formerly unexpected results. Arguably, the question “How to discover?” is at the heart of the scientific process. In this talk, (smart)screening strategies for accelerated discovery and improved reproducibility will be presented, machine learning for chemistry will be discussed, together with new photocatalytic transformations. In addition, two other exciting areas will be addressed briefly: N-Heterocyclic Carbenes (NHCs) on surfaces and imidazolium-based lipid analogs for integrating into biological membranes.

水是生命之源，是人类社会发展的物质基础。介绍了水分子结构与特性，阐述了水中各种成分对人体健康的影响，讨论了水的自然循环和社会循环过程中引入的污染物与特性，分析了人类活动和气候变化对饮用水水质的影响，总结了从源头到龙头的水质变化规律，综述了水处理过程中形成的次生副产物及对健康影响规律，回顾了近年来水处理工艺与水质安全保障方面的研究进展，提出了饮用水安全保障对策。

The lecture starts with presentations of results from the present research at the iHuman Institute of ShanghaiTech University, which is focused on allosteric mechanisms of transmembrane signaling by G protein-coupled receptors (GPCRs). This will be followed by some stories about my early days in scientific research and a short description of the project that led to the award of a Nobel Prize in Chemistry.

In collaboration with the group of Yi Tang at UCLA, we have explored the use of Alfafold 2 and 3 protein folding predictions and QM and MD studies of mechanism and ligand binding to investigate how novel enzymes catalyze reactions. The Houk and Tang groups have studied a variety of enzymes that catalyze pericyclic reactions. These enzymes include well-studied enzymes such as chorismate mutase and a Diels-Alderase/[6+4]ase, SpnF. The former involves salt bridges, hydrogen-bonding, and pre-organization, while the latter involves primarily hydrophobic effects and preorganization. Two novel pericyclases discovered by the Tang group, BruB and Sdng, will be described here. The former involves a cascade of pericyclic reactions, while the latter involves covalent iminium catalysis. A new selective copper-dependent alkyl group chlorinase, ApnU, will also be discussed.

Organic synthesis is one of the great branches of Chemistry that has had a profound impact on the betterment and advancement of civilization. In its most modern manifestations, it renders the dream of alchemy a reality. It places the practitioner into the role of artist, engineer, and astronaut. Thus, advances in this field are inherently of interest to a broad audience. This talk will use case-studies from our lab to demonstrate how one of the oldest and least expensive reagents on Earth, electrons, can facilitate new retrosynthetic disconnections and aid in the pursuit of simple, ideal solutions to longstanding challenges.

Algorithms and data play central roles in large computing systems, and they have evolved over the past several decades in a kind of symbiosis with each other: modern algorithms are often trained on massive amounts of data, and in turn they power systems that produce further kinds of data. As these developments have progressed, algorithms have come to play crucial roles in decisions with important societal dimensions, in both online settings and in everyday life. We will survey some of the specific ways in which algorithms interact with data from the world, discussing how these processes differ from the ways in which humans interact with the world, and how these differences have implications for the use of algorithms in high-stakes decisions.