Klaus Schulten was a true leader in modern computational biophysics, who devoted over 40 years of his life to establishing the physical mechanisms underlying processes and organization in living systems from the atomic to the organism scale. Klaus was a strong proponent of the use of simulations as a “computational microscope”, to augment experimental research, and to lead to discoveries that could not be made through experiments alone. Being genuinely passionate, and quite successful, in applying physical principles and computational methodologies to biological problems through advanced algorithms exploiting modern hardware architectures, his research spanned diverse areas, ranging from application of quantum physics to vision and magnetoreception to some of the largest ever molecular simulations of whole cells and cellular scale structures and processes. During his impactful career, Klaus published more than 700 research articles, cited nearly 100,000 times, earning him an h -index of 140. Klaus Schulten left us on October 31, 2016, after living an exemplary scientific life that continues to inspire generations of theoretical and computational biophysicists. Through his countless accomplishments, he has revolutionized the field of computational biophysics in many ways, not only through inventing and introducing novel theories and innovative methodologies but also by his passion to constantly push forth the boundaries of biological systems and cellular processes that could be studied computationally. The field of computational biophysics would not be the same without his groundbreaking methodological and technological contributions. He was a pioneer and a leader in bringing parallel computing to molecular dynamics simulation of biological systems, a legacy that will last forever. He was a genuine biophysicist, working tirelessly to marry physics with relevant biological questions, and passionate to make discoveries. He respected the complexity of biological systems and the importance of the most detailed description for a thorough understanding of biological phenomena. Klaus Schulten and his impactful contributions have been recognized by numerous awards and honors. Journal of Physical Chemistry B, 2017.

Recent publications

The lubricating role of water in the shuttling of rotaxanes
Haohao Fu; Xueguang Shao; Christophe Chipot; Wensheng Cai;
Chem. Sci. (2017) 139 (7): 293-5094

The Extended Generalized Adaptive Biasing Force Algorithm for Multidimensional Free-Energy Calculations
Tanfeng Zhao; Haohao Fu; Tony Lelievre; Xueguang Shao; Christophe Chipot; Wensheng Cai;
Journal of Chemical Theory and Computation (2017) 13 (4): 1566-1576

Tribute to Klaus Schulten
Emad Tajkhorshid; Christophe Chipot;
The Journal of Physical Chemistry B (2017) 121 (15): 3203-3205


- Renewal of the Laboratoire International Associé CNRS-University of Illinois at Urbana-Champaign on November 2016
- An update of ParseFEP is available in the latest version of VMD.
- 新的分子动力学讲义 (Dissemination).


Laboratoire International Associé
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