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.
For the last few years, the Marine Mammal Center has been testing any patients with bird-flu-like symptoms, which include respiratory and neurological problems, for the virus.
California lawmakers are taking aim at proposed rules to implement a state law aimed at curbing plastic waste, saying the draft regulations proposed by CalRecycle undermine the letter and intent of the legislation.
In a letter to Gov. Gavin Newsom and two of his top administrators, the lawmakers said CalRecycle exceeded its authority by drafting regulations that don’t abide by the terms set out by the law, Senate Bill 54.
“While we support many changes in the current draft regulations, we have identified several provisions that are inconsistent with the governing statute … and where CalRecycle has exceeded its authority under the law,” the lawmakers wrote in the letter to Newsom, California Environmental Protection agency chief Yana Garcia, and Zoe Heller, director of the state’s Department of Resources Recycling and Recovery, or CalRecycle.
The letter, which was written by Sen. Catherine Blakespear (D-Encinitas) and Sen. Benjamin Allen (D-Santa Monica), was signed by 21 other lawmakers, including Sen. John Laird (D-Santa Cruz) and Assemblymembers Al Muratsuchi (D-Rolling Hills Estates) and Monique Limón (D-Goleta).
CalRecycle submitted informal draft regulations two weeks ago that are designed to implement the law, which was authored by Allen, and signed into law by Newsom in 2022.
The lawmakers’ concerns are directed at the draft regulations’ potential approval of polluting recycling technologies — which the language of the law expressly prohibits — as well as the document’s expansive exemption for products and packaging that fall under the purview of the U.S. Department of Agriculture and the Food and Drug Administration.
The inclusion of such blanket exemptions is “not only contrary to the statute but also risks significantly increasing the program’s costs,” the lawmakers wrote. They said the new regulations allow “producers to unilaterally determine which products are subject to the law, without a requirement or process to back up such a claim.”
Daniel Villaseñor, a spokesman for the governor, said in an email that Newsom “was clear when he asked CalRecycle to restart these regulations that they should work to minimize costs for small businesses and families, and these rules are a step in the right direction …”
At a workshop held at the agency’s headquarters in Sacramento this week, CalRecycle staff responded to similar criticisms, and underscored that these are informal draft regulations, which means they can be changed.
“I know from comments we’ve already been receiving that some of the provisions, as we have written them … don’t quite come across in the way that we intended,” said Karen Kayfetz, chief of CalRecycle’s Product Stewardship branch, adding that she was hopeful “a robust conversation” could help highlight areas where interpretations of the regulations’ language differs from the agency’s intent.
“It was not our intent, of course, to ever go outside of the statute, and so to the extent that it may be interpreted in the language that we’ve provided, that there are provisions that extend beyond … it’s our wish to narrow that back down,” she said.
These new draft regulations are the expedited result of the agency’s attempt to satisfy Newsom’s concerns about the law, which he said could increase costs to California households if not properly implemented.
Newsom rejected the agency’s first attempt at drafting regulations — the result of nearly three years of negotiations by scores of stakeholders, including plastic producers, package developers, agricultural interests, environmental groups, municipalities, recycling companies and waste haulers — and ordered the waste agency to start the process over.
Critics say the new draft regulations cater to industry and could result in even higher costs to both California households, which have seen large increases in their residential waste hauling fees, as well as to the state’s various jurisdictions, which are taxed with cleaning up plastic waste and debris clogging the state’s rivers, highways, beaches and parks.
The law is molded on a series of legislative efforts described as Extended Producer Responsibility laws, which are designed to shift the cost of waste removal and disposal from the state’s jurisdictions and taxpayers to the industries that produce the waste — theoretically incentivizing a circular economy, in which product and packaging producers develop materials that can be reused, recycled or composted.
As promised, federal health officials have dropped longstanding recommendations that healthy children and healthy pregnant women should get the COVID-19 vaccines.
“The COVID-19 vaccine schedule is very clear. The vaccine is not recommended for pregnant women. The vaccine is not recommended for healthy children,” the U.S. Department of Health and Human Services said in a post on X on Friday.
In formal documents, health officials offer “no guidance” on whether pregnant women should get the vaccine, and ask that parents talk with a healthcare provider before getting the vaccine for their children.
The decision was done in a way that is still expected to require insurers to pay for COVID-19 vaccines for children should their parents still want the shots for them.
The new vaccine guidelines were posted to the website of the U.S. Centers for Disease Control and Prevention late Thursday.
The insurance question
It wasn’t immediately clear whether insurers will still be required under federal law to pay for vaccinations for pregnant women.
The Trump administration’s decision came amid criticism from officials at the nation’s leading organizations for pediatricians and obstetricians. Some doctors said there is no new evidence to support removing the recommendation that healthy pregnant women and healthy children should get the COVID vaccine.
“This situation continues to make things unclear and creates confusion for patients, providers and payers,” the American College of Obstetricians and Gynecologists said in a statement Friday.
Earlier in the week, the group’s president, Dr. Steven Fleischman, said the science hasn’t changed, and that the COVID-19 vaccine is safe during pregnancy, and protects both the mom-to-be and their infants after birth.
“It is very clear that COVID-19 infection during pregnancy can be catastrophic,” Fleischman said in a statement.
Dr. Susan Kressly, president of the American Academy of Pediatrics, criticized the recommendation change as being rolled out in a “conflicting, confusing” manner, with “no explanation of the evidence used to reach their conclusions.”
“For many families, the COVID vaccine will remain an important way they protect their child and family from this disease and its complications, including long COVID,” Kressly said in a statement.
Some experts said the Trump administration should have waited to hear recommendations from a committee of doctors and scientists that typically advises the U.S. Centers for Disease Control and Prevention on immunization recommendations, which is set to meet in late June.
California’s view
The California Department of Public Health on Thursday said it supported the longstanding recommendation that “COVID-19 vaccines be available for all persons aged 6 months and older who wish to be vaccinated.”
The changes come as the CDC has faced an exodus of senior leaders and has lacked an acting director. Typically, as was the case during the first Trump administration and in the Biden administration, it is the CDC director who makes final decisions on vaccine recommendations. The CDC director has traditionally accepted the consensus viewpoint of the CDC’s panel of doctors and scientists serving on the Advisory Committee on Immunization Practices.
Even with the longstanding recommendations, vaccination rates were relatively low for children and pregnant women. As of late April, 13% of children, and 14.4% of pregnant women, had received the latest updated COVID-19 vaccine, according to the CDC. About 23% of adults overall received the updated vaccine, as did 27.8% of seniors age 65 and over.
The CDC estimates that since October, there have been 31,000 to 50,000 COVID deaths and between 270,000 and 430,000 COVID hospitalizations.
Here are some key points about the CDC’s decision:
New vaccination guidance for healthy children
Previously, the CDC’s guidance was simple: everyone ages 6 months and up should get an updated COVID vaccination. The most recent version was unveiled in September, and is officially known as the 2024-25 COVID-19 vaccine.
As of Thursday, the CDC, on its pediatric immunization schedule page, says that for healthy children — those age 6 months to 17 years — decisions about COVID vaccination should come from “shared clinical decision-making,” which is “informed by a decision process between the healthcare provider and the patient or parent/guardian.”
“Where the parent presents with a desire for their child to be vaccinated, children 6 months and older may receive COVID-19 vaccination, informed by the clinical judgment of a healthcare provider and personal preference and circumstances,” the CDC says.
The vaccine-skeptic secretary of Health and Human Services, Robert F. Kennedy Jr., contended in a video posted on Tuesday there was a “lack of any clinical data to support the repeat booster strategy in children.”
However, an earlier presentation by CDC staff said that, in general, getting an updated vaccine provides both children and adults additional protection from COVID-related emergency room and urgent care visits.
Dr. Peter Chin-Hong, a UC San Francisco infectious diseases expert, said he would have preferred the CDC retain its broader recommendation that everyone age 6 months and up get the updated vaccine.
“It’s simpler,” Chin-Hong said. He added there’s no new data out there that to him suggests children shouldn’t be getting the updated COVID vaccine.
A guideline that involves “shared decision-making,” Chin-Hong said, “is a very nebulous recommendation, and it doesn’t result in a lot of people getting vaccines.”
Kressly, of the American Academy of Pediatrics, said the shared clinical decision-making model is challenging to implement “because it lacks clear guidance for the conversations between a doctor and a family. Doctors and families need straightforward, evidence-based guidance, not vague, impractical frameworks.”
Some experts had been worried that the CDC would make a decision that would’ve ended the federal requirement that insurers cover the cost of COVID-19 vaccines for children. The out-of-pocket cost for a COVID-19 vaccine can reach around $200.
New vaccine guidance for pregnant women
In its adult immunization schedule for people who have medical conditions, the CDC now says it has “no guidance” on whether pregnant women should get the COVID-19 vaccine.
In his 58-second video on Tuesday, Kennedy did not explain why he thought pregnant women should not be recommended to get vaccinated against COVID-19.
Chin-Hong, of UCSF, called the decision to drop the vaccination recommendation for pregnant women “100%” wrong.
Pregnancy brings with it a relatively compromised immune system. Pregnant women have “a high chance of getting infections, and they get more serious disease — including COVID,” Chin-Hong said.
A pregnant woman getting vaccinated also protects the newborn. “You really need the antibodies in the pregnant person to go across the placenta to protect the newborn,” Chin-Hong said.
It’s especially important, Chin-Hong and others say, because infants under 6 months of age can’t be vaccinated against COVID-19, and they have as high a risk of severe complications as do seniors age 65 and over.
Not the worst-case scenario for vaccine proponents
Earlier in the week, some experts worried the new rules would allow insurers to stop covering the cost of the COVID vaccine for healthy children.
Their worries were sparked by the video message on Tuesday, in which Kennedy said that “the COVID vaccine for healthy children and healthy pregnant women has been removed from the CDC recommended immunization schedule.”
By late Thursday, the CDC came out with its formal decision — the agency dropped the recommendation for healthy children, but still left the shot on the pediatric immunization schedule.
Leaving the COVID-19 vaccine on the immunization schedule “means the vaccine will be covered by insurance” for healthy children, the American Academy of Pediatrics said in a statement.
How pharmacies and insurers are responding
There are some questions that don’t have immediate answers. Will some vaccine providers start requiring doctor’s notes in order for healthy children and healthy pregnant women to get vaccinated? Will it be harder for children and pregnant women to get vaccinated at a pharmacy?
In a statement, CVS Pharmacy said it “follows federal guidance and state law regarding vaccine administration and are monitoring any changes that the government may make regarding vaccine eligibility.” The insurer Aetna, which is owned by CVS, is also monitoring any changes federal officials make to COVID-19 vaccine eligibility “and will evaluate whether coverage adjustments are needed.”
Blue Shield of California said it will not change its practices on covering COVID-19 vaccines.
“Despite the recent federal policy change on COVID-19 vaccinations for healthy children and pregnant women, Blue Shield of California will continue to cover COVID-19 vaccines for all eligible members,” the insurer said in a statement. “The decision on whether to receive a COVID-19 vaccine is between our member and their provider. Blue Shield does not require prior authorization for COVID-19 vaccines.”
Under California law, health plans regulated by the state Department of Managed Health Care must cover COVID-19 vaccines without requiring prior authorization, the agency said Friday. “If consumers access these services from a provider in their health plan’s network, they will not need to pay anything for these services,” the statement said.
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