Science
Martin Karplus, Chemist Who Made Early Computers a Tool, Dies at 94

Martin Karplus, a Nobel Prize-winning theoretical chemist who used computers to model how complex systems change during chemical reactions, a process that has led to advances in the understanding of biological processes, died on Dec. 28 at his home in Cambridge, Mass. He was 94.
His wife, Marci Karplus, said he died while recovering from a fall in which he broke a femur.
Over his long career, Dr. Karplus had crossed paths with some of the most important scientists of the 20th century, including Linus Pauling and J. Robert Oppenheimer.
Scientists can control the chemicals in a reaction, and they can measure and evaluate the results, but what happens in between is a mystery.
As Sven Lidin, chairman of the Nobel selection committee explained when announcing the 2013 winners in chemistry: “It’s like seeing all the actors before Hamlet and all the dead bodies after, and then you wonder what happened in the middle. And actually, there is some interesting action there, and this is what theoretical chemistry provides us with — the whole drama.”
Beginning in the 1960s, when computers were only a fraction as powerful as today’s smartphones, Dr. Karplus and his fellow Nobel laureates — Michael Levitt, originally from South Africa, and Arieh Warshel, who was born in Israel — began to build virtual models of molecules to understand what happens to them during complex reactions like photosynthesis and combustion.
The models used classical Newtonian physics to predict how multitudes of atoms and molecules move during reactions, and they used quantum physics to describe how chemical bonds are broken and formed during those reactions. This type of analysis proved particularly useful in understanding biological reactions involving enzymes, the proteins that govern chemical responses in living organisms.
There was initial resistance to the scientists’ work because it was difficult for others to accept that computer models could be accurate enough or could sufficiently account for the many variables in some reactions. But by the time the Nobel Prize was awarded in 2013, that skepticism was gone.
“Today, the computer is just as important a tool for chemists as the test tube,” the academy wrote in its announcement. “Simulations are so realistic that they predict the outcome of traditional experiments.”
At Harvard University, where Dr. Karplus spent most of his career, he and his research team in 1983 created a program for simulating molecular interaction, calling it Chemistry at Harvard Macromolecular Mechanics (CHARMM). The program is available to researchers worldwide.
In the late 1950s, Dr. Karplus made another important contribution to chemistry: He developed what is known as the Karplus equation. It makes it possible to calculate the magnitude and orientation of protons in organic compounds involved in nuclear magnetic resonance spectroscopy, allowing chemists to study the arrangements of atoms in molecules. It is now a basic part of chemistry education.
Martin Karplus was born on March 15, 1930, in Vienna into a well-off and intellectually accomplished Jewish family. He was the second son of Johann Karplus, a banker, and Isabella (Goldstern) Karplus, a hospital dietitian.
His paternal grandfather, Johann Paul Karplus, was a neurologist who discovered the functions of the hypothalamus, the crucial brain region that controls body temperature, hunger, heart rate and other vital activities. An uncle, Eduard Karplus, was an engineer and inventor. And Martin’s older brother, Robert, became a theoretical physicist at the University of California at Berkeley.
In the face of rising antisemitism in the 1930s and a few days after Nazi Germany annexed Austria in the Anschluss of March 1938, Martin, his brother, and his mother fled to Zurich and then to France, eventually arriving in Le Havre.
Martin’s father was initially imprisoned in Vienna, but he was able to join the family before they set sail for New York. They arrived on Oct. 8, 1938, and soon after moved to Newton, Mass.
At Newton High School, Martin discovered that his older brother had made such a mark there that many teachers doubted Martin’s ability to do as well, he recalled in a Nobel biography. One teacher, who was in charge of the Westinghouse Science competition, the nation’s top talent search in the sciences, told Martin that it would be a waste of his time to enter.
But he found another teacher who was willing to proctor his test for the competition. He went on to qualify as one of the country’s 40 finalists. Martin’s project on alcids, an aquatic bird, was chosen as the co-winner of the competition, after which he met President Harry S. Truman in Washington.
Accepted to Harvard University, he concentrated on chemistry and physics. As he was finishing his undergraduate degree in 1950, both the University of California at Berkeley and the California Institute of Technology, known as Caltech, accepted him for graduate studies.
Unsure where to go, he visited his brother, Robert, who by then was working at the Institute for Advanced Study in Princeton, N.J. Robert showed him around, introducing him to Albert Einstein and J. Robert Oppenheimer, who had led the Manhattan Project that developed the atomic bomb and who had become the institute’s director. Dr. Oppenheimer recommended Caltech, where he had been a professor, calling it “a shining light in a sea of darkness,” according to Dr. Karplus’s biography. Decision made.
At Caltech he focused on biophysics, joining a graduate group led by Max Delbrück, who, along with Salvador E. Luria, had proved that Darwin’s theory of evolution also applied to bacteria. They, along with Alfred D. Hersey, would be awarded the Nobel Prize in Physiology or Medicine in 1969 for their work.
As Dr. Karplus wrote in his Nobel biography, a turning point in his life came two months after he started at Caltech. Dr. Delbrück suggested that Dr. Karplus present a seminar on his intended area of research: how vision works.
He began his presentation, but after 10 minutes Dr. Delbrück interrupted him to say that he did not understand what Dr. Karplus was saying. Dr. Karplus began anew, and Dr. Delbrück interrupted again, saying he still did not understand. Dr. Karplus began again, and Dr. Delbrück interrupted a third time.
At this point, Dr. Richard Feynman, who was awarded the Nobel Prize in Physics in 1965 and who was sitting in the audience, turned around and said to Dr. Delbrück: “I can understand, Max. It is perfectly clear to me.” Dr. Delbrück turned red and stormed out. Later that day, he called Dr. Karplus to his office and told him that he could no longer work with him.
Dr. Karplus switched to chemistry.
In the chemistry department, Dr. Karplus initially worked with Prof. John Kirkwood, but then Dr. Kirkwood left for Yale University. His graduate students were given the chance to switch to working with Linus Pauling. Only Dr. Karplus accepted.
Dr. Pauling was on the short list of the greatest scientists of the 20th century. He was one of only five people to receive two Nobel Prizes: the first in 1954 for chemistry, for determining how atoms are chemically bound in molecules; and the second, the Nobel Peace Prize, in 1962, for promoting nuclear disarmament. His scientific work led to the founding of quantum chemistry and molecular biology.
Dr. Karplus’s time with Dr. Pauling proved fruitful: He finished his doctoral dissertation just before Dr. Pauling departed on a trip in late 1953. Dr. Karplus, who had received a National Science Foundation postdoctoral fellowship, then left to spend two years at Oxford University.
In 1955, he was hired by the University of Illinois, which was doing advanced work on nuclear magnetic resonance (NMR) spectroscopy. It was during his five years in Illinois that he put together his Karplus equation.
In 1960, Dr. Karplus was hired to be a researcher at the IBM Watson Scientific Laboratory and to teach at Columbia University. With access to state-of-the-art computing power, he continued his research on NMR and also began to investigate creating models to explain chemical reactions.
Dr. Karplus changed jobs again in 1966, returning to Harvard. There he started to concentrate on biological reactions, which are the most complex. The work would lead to the creation of CHARMM and to his Nobel Prize.
In the 1990s, Dr. Karplus was appointed a professor at Louis Pasteur University, later renamed the University of Strasbourg, in France. He spent the next 20 years going back and forth between there and Harvard.
Dr. Karplus met Marci Hazard at Harvard, where she has worked for 51 years. They married in 1981. His first wife was Susan Karplus; their marriage ended in divorce.
In addition to his wife, he is survived by two children from the earlier marriage, Reba and Tammy; one child from his second marriage, Mischa; and one grandchild. (Susan Karplus died in 1982. His brother, Robert, died in 1990.)
In 2020, Dr. Karplus published his autobiography, “Spinach on the Ceiling: The Multifaceted Life of a Theoretical Chemist.” The title referred to the landing spot of a launched spoonful of spinach that he had been ordered to eat as a boy.
Over his career, Dr. Karplus supervised close to 250 graduate and doctoral students, most of whom have gone on to successful academic careers. They are collectively known as Karplusians.

Science
Top N.I.H. Official Abruptly Resigns as Trump Orders Deep Cuts

The No. 2 official at the National Institutes of Health abruptly resigned and retired from government service on Tuesday, in another sign that the Trump administration is reshaping the nation’s public health and biomedical research institutions.
The official, Dr. Lawrence A. Tabak, a dentist and researcher, was long considered a steadying force and had weathered past presidential transitions. In a letter that Dr. Tabak sent to colleagues on Tuesday, he did not give a reason for his decision. One person familiar with the decision said Dr. Tabak had been confronted with a reassignment that he viewed as unacceptable.
“It has been an enormous privilege to work with each of you (and your predecessors) to support and further the critical NIH mission,” Dr. Tabak wrote.
Dr. Tabak resigned at a turbulent time for the institutes, the nation’s premier biomedical research industry, composed of 27 separate institutes and centers that study and develop treatments for diseases like cancer and heart conditions as well as infectious diseases like AIDS and Covid. The N.I.H. spends roughly $48 billion a year on medical research, much of it in grants to medical centers, universities and hospitals across the country.
President Trump’s decision to slash billions of dollars in N.I.H. grant funding has sparked a bitter court battle. And the Senate on Wednesday voted to advance the nomination of Robert F. Kennedy Jr., a vaccine skeptic and the president’s pick for secretary of the Department of Health and Human Services, which oversees the N.I.H.
Mr. Kennedy has said he would cut 600 N.I.H. jobs.
The N.I.H. said it would soon have a statement about Dr. Tabak’s decision.
Dr. Tabak was not well-known to the public. But his decision to leave is surprising, and destabilizing for an agency that is on the political hot seat. He was viewed as someone who could work across party lines; he had survived the presidential turnovers of both parties and had indicated he expected to stay on after Mr. Trump was elected in November.
Ordinarily, Dr. Tabak would have ascended to the job of acting N.I.H. director during the transition from one administration to the next. But the Trump administration installed another researcher, Matthew Memoli of the National Institute of Allergy and Infectious Diseases, as acting director. Dr. Memoli criticized Covid vaccine mandates, as did Mr. Kennedy.
As acting director of the N.I.H. last year, Dr. Tabak pushed back against Republicans’ assertions that a lab leak stemming from U.S. taxpayer-funded research might have caused the coronavirus pandemic. He told lawmakers that viruses being studied at a laboratory in Wuhan, China, bore no resemblance to the one that set off the world’s worst public health crisis in a century.
Ellen Barry contributed reporting.
Science
California’s Scary Product Warning Labels Might Be Working, Study Says

The warnings, on thousands of products sold in California, are stark.
“Use of the following products,” one label says, “will expose you to chemicals known to the State of California to cause cancer, birth defects or other reproductive harm.”
Now, new research shows the warnings may be working.
A study published Wednesday in the journal Environmental Science & Technology found that California’s right-to-know law, which requires companies to warn people about harmful chemicals in their products, has swayed many companies to stop using those chemicals altogether.
As it turns out, companies don’t want to sell a product that carries a big cancer warning label, said Dr. Megan Schwarzman, a physician and environmental-health scientist at the University of California, Berkeley School of Public Health and an author of the study.
Combine that with the threat of lawsuits and reputational costs, as well as companies just wanting to do the right thing for health, and “it becomes a great motivator for change,” she said.
California maintains a list of about 900 chemicals known to cause cancer and other health effects. Under the 1986 right-to-know law, also known as Prop 65, products that could expose people to harmful amounts of those chemicals must carry warning labels.
Critics had long mocked the measure, saying the warnings were so ubiquitous — affixed to cookware, faux leather jackets, even baked goods — that they had become largely meaningless in the eyes of shoppers. But the latest study found that companies, more than consumers, may be most influenced by the warnings.
To assess the law’s effect, researchers carried out interviews at 32 global manufacturers and retailers that sell clothing, personal-care, cleaning, and a range of home products. Almost 80 percent of interviewees said Prop 65 had prompted them to reformulate their products.
Companies can avoid the warning labels if they reduce the level of any Prop 65 chemicals below a “safe harbor” threshold.
A similar share of companies said they looked to Prop 65 to determine which chemicals to avoid. And 63 percent said the law had prompted them to also reformulate products they sold outside California.
The American Chemistry Council, which represents chemical manufacturers, did not immediately respond to a request for comment on the study.
No other state has a law quite like Prop. 65, requiring warnings on such a wide range of products about cancer or reproductive harm. New York enacted a more limited law in 2020 that requires manufacturers to disclose certain chemicals in children’s products and that bans the use of certain chemicals by 2023. Other states have laws geared toward disclosure of ingredients on labels.
California, meanwhile, is pushing ahead. A 2018 change to Prop 65 has meant products are starting to carry even more specific labels. Some food and beverage cans, for example, may carry labels that warn that they “have linings containing bisphenol A (BPA), a chemical known to the State of California to cause harm to the female reproductive system.”
The latest research is part of a larger effort to analyze Prop 65’s effect on people’s exposure to toxic chemicals. In a study published last year, researchers at the Silent Spring Institute and UC Berkeley found that in the years after certain chemicals were listed under the law, levels of those chemicals in people’s bodies decreased both in California and nationwide.
That research came with a caveat, however. In some examples where levels of a listed chemical decreased, a close substitute to that chemical, potentially with similar harmful effects, increased. Prop 65 has no mechanism to check the safety of alternative chemicals.
It suggested that stronger policies were needed at both the federal and state levels to study and regulate the thousands of chemicals on the market, Dr. Schwarzman said. “This is so much bigger than the individual consumer and what we choose off-the-shelf,” she said.
Science
NIH cuts put medical research at risk, scientists say, raising concerns at UC and elsewhere

Each year, the National Institutes of Health gives billions of dollars to the University of California to pay for research into cancer, Alzheimer’s, Parkinson’s, heart disease, diabetes and other diseases it has been at the forefront of studying for decades.
But a drastic cut to NIH funding under the Trump administration set to take place Monday has caused alarm among UC leaders and many medical researchers, who said the move would “jeopardize America’s research preeminence.”
Speaking to The Times since the cuts were announced Friday night, UC medical researchers expressed concerns about the future of their labs and lifesaving endeavors — as have others at universities and academic medical centers nationwide.
The NIH said late Friday that it would slash by more than half so-called “indirect funding” — overhead for research supplies, building maintenance, utilities, support staff and other costs — that institutions receive as part of medical research grants.
Beginning Monday, NIH-sponsored indirect funding will be capped at 15% of grants, down from 57% that many UCLA research projects receive and the 64% given at UC San Francisco, which has the highest rate in the UC system.
In its X post on the change Friday, the NIH shared a graphic that compared the indirect funding rates for Harvard, Yale and Johns Hopkins with their multibillion-dollar endowments. The highest among them, Harvard, was 69%.
The NIH’s move would save roughly $4 billion a year in tax dollars, the post stated. The agency said that more than a quarter of its $35 billion in research funding last year went to overhead. As a comparison, it cited private foundations, including the Chan Zuckerberg Initiative and the Gates Foundation, saying their overhead costs are 15% or lower.
“The United States should have the best medical research in the world,” the NIH said in guidance posted to its website. “It is accordingly vital to ensure that as many funds as possible go towards direct scientific research costs rather than administrative overhead.”
University researchers said the money, despite being labeled “indirect funding,” is essential to their work and pays to keep lifesaving science going — from ensuring the proper storage of biological samples to keeping alive animals for medical trials. They also contend that private foundations do not have to follow the same rules in how they categorize spending, saying it is unfair to compare overheads between the two.
Republicans argue that the costs are superfluous, part of bloated spending of taxpayer funds that President Trump has appointed Elon Musk to pare down.
Scientists point out that universities have already been paying a greater share for research costs. Data from the National Center for Science and Engineering Statistics show that, since 1980, the federal slice of research support at universities has gone down 12% while university payments have gone up 11%.
Cuts could ‘imperil’ UC medical research
The NIH is the largest funder of UC research, providing $2.6 billion in the last academic year — 62% of the university’s federal awards of more than $4.2 billion.
In a statement, UC said that the “new administration guidance would imperil this vital support and jeopardize America’s research preeminence.”
“These time-honored university partnerships have led to some of the most powerful and impactful research discoveries in human history,” the statement said. “Life-saving treatments for cancer, diabetes, heart attacks, and strokes, including in children, and new technologies and industries that translate into hundreds of thousands of well-paying jobs are all at risk. America is first in research, but its dominance is not assured.”
On Saturday, UC officials were still analyzing the effect of the NIH move, and were in contact with UC lawyers, researchers and administrators on how to respond.
In an email to his science faculty after the NIH announcement, a UCLA dean said: “As with many announcements over the last several weeks, this no doubt causes significant anxiety. Please know that the leadership at UCLA and across the UC is working to understand the implications.”
White House defends move
The White House defended its action, saying in an email blast to media outlets Saturday that “the NIH did not announce any cuts to actual research.” It cited Vinay Prasad, a professor of epidemiology and biostatistics and medicine at UC San Francisco, who praised the NIH move on his blog.
The cut “might even mean more science. Less money spent on the administration is more money to give out to actual scientists,” wrote Prasad. “I am shocked to see researchers crying about how much money the university gets — it means more grants can be given per cycle.”
Several other UC researchers, many who had just applied for grant renewals after a recent application pause or were in the midst of assembling grant proposals, said they were stunned.
“All my research will be shut down if this goes through. There is no other way to say it. It will be done,” said Beate Ritz, a professor and vice chair of the epidemiology department at UCLA who has received at least $1 million a year for more than a decade from the NIH to research environmental pollution, Parkinson’s and Alzheimer’s. “It’s not my salary. I get paid by the state to teach. But it is the cost of much of everything else.”
What is being cut
Indirect costs cover items outside of salaries, travel, supplies and other direct expenses. The indirect costs are negotiated between the university and the federal government — typically every three or four years for UC campuses — which is why the change surprised scientists.
Gina Poe, a neurobiology professor in UCLA’s David Geffen School of Medicine, said she feared that her decades of research into memory, sleep and post-traumatic stress syndrome were threatened.
Poe explained how her grant works. She receives $250,000 a year from the NIH to pay five undergraduate and graduate research assistants, among other expenditures, including rats and mice. This does not include her indirect funding.
With UCLA’s indirect cost rate of 57%, at first glance, it appears Poe would receive an additional $142,500 in such funding. But she said the math is more complicated and she gets much less.
The federal government, Poe said, deducts certain costs from the grant before it calculates indirect funding levels. Major equipment costs, tuition awards to students and more are not included. In the end, her NIH indirect funding totals an additional $114,000, which mostly goes to UCLA and to the university’s life sciences division to cover facilities costs and other expenditures.
Among the budget items indirect funding pays for: workers who care for rats and mice, feeding them and cleaning their cages. It also pays for medicine and veterinarian visits.
Under the new NIH formula, Poe’s indirect funding allowance would be minimal.
“The only way left for me to make up that money is to move my work to a private company, for UCLA to raise tuition to cover extra costs or to apply to private foundations where the competition is going to increase significantly for funding,” Poe said.
Vivek Shetty, a UCLA professor of oral and maxillofacial surgery and biomedical engineering and former Academic Senate chair, expressed concerns that U.S. research power could be diminished.
“America’s global leadership in science and technology wasn’t built on genius alone. It relied heavily on infrastructure and systems that allowed universities to transform ideas into innovations. Cripple that infrastructure, and the next medical or AI advancement will happen elsewhere — taking with it not just jobs and prestige, but also the economic vitality and societal progress that innovation brings,” Shetty said.
The funding change has hit a particular nerve at universities since Trump’s inauguration. Many administrators have felt under the microscope from a president who has spoken out against what he describes as “Marxist” universities overrun with leftists.
Last month, UC officials raised concerns after a temporary NIH pause on research grant reviews. Trump’s executive orders have also targeted diversity, equity and inclusion programs — including in federal grants and programming. On Wednesday he signed an executive order designed to ban transgender athletes from participating in women’s or girls’ sporting events.
Times Staff Writer Corinne Purtill contributed to this story.
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