Herman Berendsen: The Man Who Simulated Life's Liquid Essence

A journey through the life and legacy of a pioneering scientist who transformed our understanding of biological water systems through NMR and molecular dynamics.

Researcher Teacher Scholar Colleague Skipper

Scientific Impact Distribution

A Life Measured in Molecules and Mentorship

Picture a scientist who could effortlessly navigate both the microscopic world of water molecules and the treacherous waters of the North Sea, who pioneered computational methods that transformed biochemistry while remaining a devoted mentor.

Scientific Pioneer

Berendsen provided science with new eyes to observe the intricate dance of water and biomolecules that underlies all life.

Dedicated Mentor

His story is one of profound commitment to collaboration, education, and the pursuit of knowledge across boundaries.

"His career exemplifies how curiosity-driven basic research, conducted with integrity and generosity, can transform scientific fields and our understanding of the natural world."

Early Pioneering Work in NMR: Decoding Water's Biological Secrets

Long before computer simulations could model complex biological systems, Herman Berendsen was already probing the mysteries of protein-water interactions using one of the most powerful tools available to mid-20th century biophysicists: Nuclear Magnetic Resonance (NMR).

PhD Research (1962)

His thesis "An NMR study of collagen hydration" represented a pioneering investigation into how water molecules organize themselves around biological structures 2 5 .

Key Discovery

At high hydration levels, water resonance in NMR signals depended significantly on collagen fiber orientation, indicating water formed structured arrangements 2 5 .

Additional NMR Contributions
  • Made the first correct interpretation of sodium resonance in biological tissues 2 5
  • Discovered spin diffusion—the dispersion of nuclear spin polarization through cross-relaxation 2 5
  • Provided theoretical framework for understanding proton relaxation processes in NMR spectra of biomolecules

The Computational Leap: From Observer to Simulator

By the mid-1970s, Berendsen began a professional transformation that would ultimately define his scientific legacy—a shift from experimental biophysics to computational simulation 3 .

Early Models

Began with modeling a 6×6×6 box of dynamically interacting water molecules 3

GROMOS

Developed the GROMOS force field and software package that revolutionized computational biochemistry 6

Key Algorithms

Created the Berendsen thermostat and SHAKE algorithm for molecular simulations 4 6

A Closer Look: The Landmark Collagen Hydration Experiment

Methodology and Approach

Berendsen's pioneering PhD research employed solid-state NMR techniques to investigate how water interacts with collagen fibers:

  1. Sample Preparation: Collagen fibers aligned at different orientations
  2. Hydration Control: Experiments at high and low hydration levels
  3. NMR Measurement: Water resonance signals measured
  4. Theoretical Interpretation: Models developed to explain observations

Groundbreaking Results

His key observations revealed distinct water behaviors:

High Hydration

Water resonance showed orientation dependence, indicating ordered structures associated with collagen matrix 2 5 .

Low Hydration

Orientation dependence disappeared, suggesting transition to disordered state with free reorientation 2 5 .

This fundamental distinction between "bound" and "free" water in biological tissues would inform countless subsequent studies of biomolecular hydration. Berendsen interpreted these findings as evidence for a chainlike water structure adjacent to collagen fibers 2 5 .

The Scientist's Toolkit: Key Research Tools and Reagents

Berendsen's work, spanning both experimental biophysics and computational chemistry, relied on a diverse array of specialized tools and approaches.

Tool/Reagent Type/Category Primary Function in Research
NMR Spectrometer Instrumentation Probing water structure and dynamics in biological samples
Collagen Fibers Biological Sample Model system for studying protein-water interactions
SPC Water Model Computational Model Simulating water behavior in molecular dynamics
GROMOS Force Field Computational Tool Modeling molecular interactions in biomolecular simulations
Berendsen Thermostat Algorithm Maintaining constant temperature in MD simulations
SHAKE Algorithm Computational Method Implementing constraints in molecular dynamics calculations

What's remarkable about Berendsen's toolkit is its interdisciplinary breadth—spanning sophisticated experimental instrumentation and groundbreaking computational methods. This reflected his unusual ability to work across traditional scientific boundaries.

Legacy and Influence: The Teacher, Colleague, and Skipper

Mentor

Gave students remarkable freedom and credit, declining co-authorship on significant discoveries to let students receive full credit 3 .

Sailor-Scientist

Each summer chartered a 12-meter yacht to sail the North Sea, transforming from gentle scientist to "strict and rigorous skipper" 2 5 .

Humble Leader

Presented objective overview of 2013 Nobel winners' work without mentioning his own foundational role 3 .

Career Milestones

1934

Born in Apeldoorn, Netherlands

1962

PhD defense (cum laude) - Pioneering NMR study of collagen hydration

1967

Appointed Full Professor - Began leadership at University of Groningen

1970s

Transition to Molecular Dynamics - Developed early MD methods and water models

1979

Elected to Royal Netherlands Academy - Recognition of scientific contributions

1999

Retirement - Concluded formal academic career

2013

Awarded Berni J. Alder CECAM Prize - Recognition for contributions to computational chemistry

Enduring Impact

Berendsen's legacy extends far beyond his own research through the generations of scientists he mentored and the computational tools that continue to enable discoveries across chemistry, biology, and medicine.

Water's Enduring Champion

Herman Berendsen's story reveals how a focus on fundamental questions—What is the nature of water in biological systems? How do molecules move and interact?—can lead to revolutionary advances across scientific disciplines.

Deep Specialist

Mastered the physics of water, from NMR studies to computational models, providing foundational insights into biological hydration.

Broad Generalist

Integrated multiple scientific approaches, demonstrating that profound insights emerge at the boundaries between fields.

Though Berendsen passed away in 2019, his legacy endures every time a researcher uses his algorithms to simulate a protein's dynamics, or when our understanding of biological systems is enriched by considering the essential role of water.

References