Dreyfus Symposium on Theoretical & Computational Chemistry, March 20, 2018

The Dreyfus Foundation is proud to sponsor a symposium on Theoretical and Computational Chemistry, the topic of the 2017 Dreyfus Prize, at the spring national meeting of the American Chemical Society in New Orleans on Tuesday, March 20, 2018. The distinguished speakers include Michele Parrinello, the winner of the 2017 Dreyfus Prize. The symposium, which will be held in Room 206 of the Convention Center, is sponsored by the American Chemical Society Multidisciplinary Program Planning Group and co-sponsored by the Physical Chemistry and Computers in Chemistry divisions.

9:00 am: Introduction, Jerald Schnoor, University of Iowa

Session 1. Chair: Daniel Nocera, Harvard University

9:15 am: Emily Carter, Princeton University, Insights from Ab Initio Potential Energy Surfaces and Molecular Dynamics for Sustainable Energy Technologies

9:50 am: Glenn Fredrickson, University of California, Santa Barbara, Field-Theoretic Simulations: From Advanced Materials to Quantum Liquids

Session 2. Chair: Richard Zare, Stanford University

10:40 am: Kendall Houk, University of California, Los Angeles, Dynamics and Mechanisms of Pericyclic Reactions

11:15 am: Mark Ratner, Northwestern University, Metals, Molecules, Mixing, and Mastery

Session 3. Chair: Louis Brus, Columbia University

2:00 pm: Wolfgang Domcke, Technical University of Munich, How to Burn Water with Sunlight? Insights from Computational Chemistry

2:35 pm: Sharon Hammes-Schiffer, Yale University, Proton-coupled Electron Transfer in Catalysis and Energy Conversion

Session 4. Chair: Matthew Tirrell, The University of Chicago

3:25 pm: Roberto Car, Princeton University, Variational Sampling and Renormalization Theory

4:00 pm: Michele Parrinello, Università della Svizzera italiana & ETH Zurich, Fluctuations, Entropy, and Rare Events

Nocera & Rogers Elected Dreyfus Advisors


Daniel Nocera and John Rogers have been elected to serve as Advisors to the Dreyfus Foundation, effective April 2018. Nocera is the Patterson Rockwood Professor of Energy at Harvard University. His group has pioneered studies in renewable energy conversion and invented the artificial leaf and bionic leaf. Rogers is the Louis Simpson and Kimberly Querrey Professor of Materials Science and Engineering, Biomedical Engineering, and Neurological Surgery at Northwestern University. His research seeks to understand and exploit interesting characteristics of “soft” and unusual classes of materials. These include polymers, liquid crystals, biological tissues, and semiconductor micro/nanomaterials. His focus is on bio-integrated systems and bio-inspired designs.

Fox & Brauman Become Emeritus Directors

Two Dreyfus Board members, Marye Anne Fox and John Brauman, became emeritus directors in 2017. Brauman first joined the Foundation in 1988 and was elected to the Board in 2006. Fox started her association with Dreyfus in 1991 and became a Director in 2002. Among their many honors, each received the National Medal of Science. The brief videos produced in conjunction with these awards provide further details about the careers of these esteemed scientists. See the videos on Fox and Brauman.

Michele Parrinello, 2017 Dreyfus Prize Winner

Meet Michele Parrinello, Professor of Computational Sciences at the Università della Svizzera italiana and ETH Zurich, and winner of the 2017 Dreyfus Prize in the Chemical Sciences. The 72-year old, soft-spoken Sicilian-born professor is unsurpassed in his contributions to the field of computational chemistry, continuously improving methodologies for simulating the behavior of atoms and molecules. His research has paved the way for a better understanding of biological and chemical reactions, critical to the development of new materials, renewable energy sources and drug therapies, and to a better understanding of the natural world.

The Car-Parrinello method, published in 1985, vaulted the field of computational chemistry by innovatively combining molecular dynamics (the simulation of how atoms and molecules move) with a quantum theoretical approach to electron structure. Together with fellow researcher Roberto Car, Parrinello developed first principles equations for modeling chemical reactions and structural phase transitions that occur when interatomic bonds break down and new bonds form. Car-Parrinello Molecular Dynamics (CPMD) played a significant role in establishing computational chemistry as the third pillar of modern chemistry, alongside theory and experimentation, giving scientists a “virtual microscope” into phenomena that cannot be explored empirically. Today, scientists and engineers from fields as diverse as chemistry, biology, entomology, physics, and materials science use codes derived from CPMD’s approach.

Currently, Parrinello is further advancing his computational methodologies with metadynamics and variational sampling research. His work is progressing the ability to simulate—in practical timeframes—more complex phenomena and rare events, such as protein folding and protein-ligand binding, which has significant applications in drug design. For more on Parrinello, see this video.

What interested you in pursuing a career in science?
I was actually drawn to science through my interest in mathematics. In my high school in Messina, Italy, we didn’t do much in mathematics, but I liked it. It came easy to me. Before university, my studies were more oriented to the Classics—eight years of Latin and five years of ancient Greek.

Was anyone in your family a scientist?
No, my father was a pediatrician and my mother was a high school literature and history teacher. Both came from very modest backgrounds. My mother came from a very small village in Sicily. She was the first of her family to go to university, which was truly remarkable.

Why did you pursue theoretical and computational science?
I was educated as a physicist in Bologna, Italy, but little by little I became interested in chemical problems—the formation and breaking of chemical bonds in condensed matter and phase transitions.

What have been your primary goals with your research?
I am interested in finding new ways of solving problems, without prejudice or fear of moving in a new direction. To paraphrase the Spanish poet Antonio Machado, where there’s no path, you make your own path. I’m looking to understand the complexity of a system and to explain it on an anthropomorphic level we can understand. I want to find ways to use our simulations, our ‘virtual microscopes,’ that not only allow us to ‘zoom in’ on the molecular level but to also ‘zoom out’ to the interrelationships of molecules within larger chemical and biochemical systems.

You’ve dedicated the Dreyfus Prize to Aneesur Rahman, the father of molecular dynamics. Why?
After studying condensed matter theory as a physicist in Trieste, Italy, I was invited to spend three months in 1981 at the Argonne National Laboratory in Chicago. Meeting Aneesur there was one of the greatest blessings of my life. He patiently taught me everything he knew about molecular dynamics while we were working side-by-side in the computation lab, with our punch cards—not only about simulations but how to convert the results into new physical insights. This is where we developed the Parrinello-Rahman method. By changing the classical equations of the motion of atoms and molecules, we were able to simulate a crystal structural phase transformation and see, on a molecular level, what is happening when a solid changes to a liquid. It was a magic moment. Aneesur looked at me and said, “You are a lucky man,” since we had observed for the first time on the computer a crystal structure transformation, using what is now called the Parrinello-Rahman method.

The Car-Parrinello method is the work you’re most known for—cited more than 10,000 times. Why was this so groundbreaking?
Car-Parrinello brought two very separate disciplines together: my work in molecular dynamics and statistical mechanics with Roberto Car’s work in Density Functional Theory (the study of the electronic structure of atoms and molecules in condensed matter). Coming together forced us out of our comfort zone. At that time, in theoretical computations, the atoms in electronic structure calculations were static; they didn’t move the way they do in the real world. We knew there was more to life than that, so we set out to find the right combination of codes that would allow the atoms to move in response to first principle forces, thereby resulting in more accurate, reliable and predictive calculations. Overnight, the invitations to give talks started flooding in.

You were only 39 years old when you and Roberto Car developed Car-Parrinello?
Yes, we were working together when I went back to Trieste, in the winter of ’84-’85. We had the fire of youth back then. We didn’t think about the difficulties. We worked day and night for about four months.

How has the Car-Parrinello method had a lasting effect on the field of computational chemistry?
Almost all, if not all, of the codes used for simulating condensed matter are heavily based on ideas from Car-Parrinello. CPMD is very powerful, but it has its limitations. One of them is the impractical short timescales required to accurately simulate systems with large numbers of atoms and changing configurations. The area I’m working in now, metadynamics, grew out of my realization of CPMD’s limitations. Metadynamics uses enhanced sampling methods to calculate the rate of conformational changes to explore phenomena such as complex chemical reactions, phase transitions, and protein folding.

What areas are you currently studying with metadynamics?
My group in Lugano is working on four areas: method development, in which we are advancing sampling and coarse-graining techniques; materials science; chemistry in solutions; and protein interactions. Using metadynamics, we are looking at how you make new materials by controlling the shape of the crystal being formed. In chemistry in solutions, we are studying water in particular. We are looking at protein reactions, which is in some ways the Holy Grail. Some proteins are like chemical machines that are used by viruses. If we can stop the functioning of these proteins, we can cure the disease.

Why should the public be interested in computational chemistry?
Solutions to our societal problems, such as those facing our health, safety, energy and the environment, will depend on science. Our quality of life depends on advances being made in the chemical fields, from designing new drugs and new materials to finding new energy sources. In each of these areas and more, progress would be slowed down or even hampered without the guidance and insight that is provided by both theory and computer simulation.

Can you give specific examples of how your research could have an impact on environmental safety?
Reliably simulating chemical reactions in molecules can help engineers develop new biodegradable or solvent-free materials that are less harmful to the environment and new ways of producing energy. Understanding what happens in the formation and breaking down of bonds has applications, for example, in carbon sequestration and in our ability to clean up chemical spills.

What is the significance to you of the Dreyfus Prize?
It gives me reassurance that what I have done has not gone unnoticed and that people out there value my efforts. When I was starting out, I never would have guessed I’d get such acclaim with my ideas.

2017 Henry Dreyfus Teacher-Scholar Awards

The Camille and Henry Dreyfus Foundation has selected seven Henry Dreyfus Teacher-Scholars for 2017. The award provides an unrestricted research grant of $60,000 to young faculty at primarily undergraduate institutions who are accomplished researchers and committed educators.

Lauren Benz, University of San Diego
The Surface Chemistry of Complex Materials

Juliane Fry, Reed College
NOx and Particulate Matter: Determining the Chemical Mechanisms Behind Regional Air Pollution

Amelia Fuller, Santa Clara University
New Functions of Biomimetic Oligoamides as Sensors for Water Contaminants

John Gilbertson, Western Washington University
Bioinspired Movement of Protons and Electrons for Small Molecule Activation

Benjamin Swarts, Central Michigan University
Illuminating the Mycobacterial Cell Wall through Undergraduate Chemical Biology Research

Helen White, Haverford College
Physicochemical and Biochemical Insights into the Cycling of Organic Contaminants in Marine Environments

Douglas Young, The College of William & Mary
Application of Unnatural Amino Acids to Prepare Multivalent Bioconjugates

Communicating Chemistry with Gino del Guercio & Stephen Lyons

The Dreyfus Foundation asks each of its recent Teacher-Scholar Award recipients to produce a short video (under 3 min.) that describes their research for a lay audience. Two veteran science television producers, Gino del Guercio and Stephen Lyons, offered constructive suggestions on how to effectively communicate chemistry to the public and produce a successful video at the 2016 Teacher-Scholar symposium. The video below includes excerpts from their talks. The videos produced by the most recent Teacher-Scholars are compiled here.


Michele Parrinello Wins Dreyfus Prize

The Camille and Henry Dreyfus Foundation has announced that Michele Parrinello, Professor at USI Università della Svizzera italiana and ETH Zurich, has won the 2017 Dreyfus Prize in the Chemical Sciences, conferred this year in Theoretical and Computational Chemistry. The international prize, awarded biennially, consists of $250,000, a medal, and a citation. The award ceremony will be held at USI Università della Svizzera italiana in Lugano, Switzerland, on September 20 and will include a lecture by Parrinello.

Parrinello is honored for his groundbreaking developments of molecular dynamics simulation methodology and associated landmark studies of chemical, material, and biomolecular systems.

“Innovations in theoretical and computational chemistry underpin our understanding of biological interactions, chemical dynamics and structure, as well as many beneficial chemical technologies. Michele Parrinello is a giant in the field, whose innovations are widely used in chemistry, biology, materials science, and engineering,” stated Matthew Tirrell, Chair of the Dreyfus Foundation Scientific Affairs Committee and Founding Pritzker Director of the Institute for Molecular Engineering at the University of Chicago.

The impact of Parrinello’s work is such that he is one of the most cited scientists in the present day. He is renowned for co-devising the Car–Parrinello method for computer simulation of the movements of atoms and molecules. This work brought together, for the first time, the classical approach of molecular dynamics with a quantum theoretical approach for electron densities. This enabled the realistic exploration of a wide range of physical situations. Prior to this Parrinello had become distinguished for developing the Parrinello–Rahman method to study phase transitions in crystals.

More recently, he has developed what is called metadynamics and subsequently announced an efficient variational sampling process. This has allowed the calculation of complicated phenomena such as protein folding, crystallization from a liquid, or the binding of drugs to protein receptors.

Henry C. Walter, President of the Dreyfus Foundation, said, “Michele Parrinello’s contributions to chemistry are immense. The Dreyfus Foundation is proud to honor him with the Dreyfus Prize, and as the first recipient from outside the United States.”

“I am overjoyed and humbled by the honor,” said Parrinello. “I would like to dedicate this prize to my mentor Anees Rahman, the founder of modern atomistic molecular dynamics, a superb scientist, and a great human being. It was my good fortune to have met him as well as the very many talented colleagues and students with whom I had the pleasure to collaborate.”

Born in Messina, Italy, Parrinello received his Italian Laurea in physics from the University of Bologna in 1968. He has received many international honors including the Dirac Medal, the Rahman Prize, the Hewlett-Packard Europhysics Prize (all with Roberto Car), the Schrodinger Medal, the Enrico Fermi Prize, the Swiss Science Prize Marcel Benoist, and the American Chemical Society Award in Theoretical Chemistry. He is a Fellow of the American Physical Society, Socio corrispondente of the Accademia Nazionale dei Lincei (Italy), and a Member of the Royal Society (UK), the European Academy of Sciences, the National Academy of Sciences, the American Academy of Arts and Sciences, and others.

The Dreyfus Prize in the Chemical Sciences, initiated in 2009, is conferred in a specific area of chemistry in each cycle. The previous Dreyfus Prize winners are:

2009: George Whitesides, Harvard University, Materials
2011: Tobin Marks, Northwestern University, Catalysis
2013: R. Graham Cooks, Purdue University, Chemical Instrumentation
2015: Krzysztof Matyjaszewski, Carnegie Mellon University, Making Molecules and Materials


2017 Camille Dreyfus Teacher-Scholar Awards

The Camille and Henry Dreyfus Foundation has selected 13 Camille Dreyfus Teacher-Scholars for 2017. These young faculty have each created an outstanding independent body of scholarship and are deeply committed to education. The frontier accomplishments of these award recipients span the broad range of contemporary research in the chemical sciences. Each Camille Dreyfus Teacher-Scholar receives an unrestricted research grant of $75,000.

Chase Beisel, North Carolina State University
Understanding and Exploiting the Biochemical Properties of CRISPR-Cas Immune Systems

Brandi Cossairt, University of Washington
The Synthetic Inorganic Chemistry of Sustainable Technologies

Jason Crawford, Yale University
Decoding Specialized Bacterial Metabolic Pathways in the Human Microbiome

Aaron Esser-Kahn, University of California, Irvine
Chemical Methods to Understand and Improve Vaccines

Alison Fout, University of Illinois at Urbana-Champaign
Ligand Influences on Base Metals for Multi-Electron Reactions

Randall Goldsmith, University of Wisconsin-Madison
New Technologies for Single-Molecule Spectroscopy: Optical Microresonators, Fluorescent Catalysts, High Concentrations, and Cancelling Brownian Motion

Robert Knowles, Princeton University
Proton-Coupled Electron Transfer in Organic Synthesis and Asymmetric Catalysis

Julius Lucks, Northwestern University
A Synthetic Approach to Uncovering how RNA Molecules Coordinate the Biochemical Processes of Life

Thomas Markland, Stanford University
Theory and Simulation of Quantum Processes at Interfaces and in Confinement

Christian Metallo, University of California, San Diego
Metabolic Regulation of Lipid Diversity

Michelle O’Malley, University of California, Santa Barbara
Deconstructing Microbial Consortia for Sustainable Chemistry

William Tisdale, Massachusetts Institute of Technology
Energy Transport in Semiconductor Nanomaterials

Guihua Yu, The University of Texas at Austin
Building Artificial Layered Solids from the Bottom-Up to Enable New Energy Technologies

Dreyfus Foundation 2016 Year in Review

The Dreyfus Foundation 2016 Year in Review is now available. This brief report includes information about the Dreyfus Teacher-Scholar & ACS Presidential symposia, Dreyfus Prize, lectureships at the University of Basel & undergraduate institutions, Teacher-Scholar videos & online forum, 2016 awards, and 2017 program deadlines. Read it by clicking here or on the cover image below.