Benoit Roux
· Amgen ProfessorUniversity of Chicago · Biochemistry and Molecular Biology
Active 1973–2026
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About
Benoit Roux is the MSC PhD Amgen Professor of Biochemistry and Molecular Biology at the University of Chicago, within the Department of Biochemistry & Molecular Biology. He is also a Professor of Neuroscience. His research focuses on biomolecular simulations, emphasizing the implementation of FAIR principles. His work includes studying the mechanisms of ion channels, such as K+ conduction and C-type inactivation, as well as the dynamics of voltage-sensing domains in proteins. Roux's contributions extend to biochemical and biophysical characterizations, the development of genetically encoded sensors, and the regulation of enzyme catalysis through chemical switches. His research aims to deepen understanding of molecular mechanisms underlying cellular functions and to advance computational and experimental approaches in biochemistry and neuroscience.
Research topics
- Computer Science
- Chemistry
- Computational chemistry
- Biology
- Artificial Intelligence
- Genetics
- Pharmacology
- Operating system
- Biophysics
- Physics
Selected publications
Scalable molecular dynamics on CPU and GPU architectures with NAMD
The Journal of Chemical Physics · 2020 · 3184 citations
NAMDis a molecular dynamics program designed for high-performance simulations of very large biological objects on CPU- and GPU-based architectures. NAMD offers scalable performance on petascale parallel supercomputers consisting of hundreds of thousands of cores, as well as on inexpensive commodity clusters commonly found in academic environments. It is written in C++ and leans on Charm++ parallel objects for optimal performance on low-latency architectures. NAMD is a versatile, multipurpose cod…
Nature Protocols · 2022 · 161 citations
Journal of Chemical Theory and Computation · 2020 · 104 citations
is useful to carry out high-throughput FEP/MD simulations in the field of biomolecular sciences and drug discovery.
eLife · 2020 · 54 citations
Antibodies are critical components of adaptive immunity, binding with high affinity to pathogenic epitopes. Antibodies undergo rigorous selection to achieve this high affinity, yet some maintain an additional basal level of low affinity, broad reactivity to diverse epitopes, a phenomenon termed 'polyreactivity'. While polyreactivity has been observed in antibodies isolated from various immunological niches, the biophysical properties that allow for promiscuity in a protein selected for high-affi…
Mechanism of C-type inactivation in the hERG potassium channel
Science Advances · 2021 · 48 citations
Senior authorCorrespondingchannels suggests that C-type inactivation depends on the degree of opening of the intracellular gate via the filter-gate allosteric coupling.
Recent grants
NSF · $688k · 2009–2013
Computational Studies of Ion Channels
NIH · $8.7M · 2001–2024
NIH · $63.6M · 2019
Frequent coauthors
- 119 shared
Christophe Chipot
Centre National de la Recherche Scientifique
- 110 shared
Alexander D. MacKerell
University of Maryland, Baltimore
- 68 shared
Edward Harder
Schrodinger (United States)
- 62 shared
Guillaume Lamoureux
Rutgers Sexual and Reproductive Health and Rights
- 56 shared
Troy W. Whitfield
Whitehead Institute for Biomedical Research
- 52 shared
Haibo Yu
University of Wollongong
- 51 shared
Eduardo Perozo
University of Chicago
- 42 shared
Victor M. Anisimov
Argonne National Laboratory
Labs
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