Benoît Roux

Molecular Biology · 1998–2020

A researcher in the Science corpus: 13 papers; trusts 11 researchers and is trusted by 26 researchers here, as inferred from the citation graph.

Subfields

• Molecular Biology — 149 citations into it; #2,001 of 17,773 by trust here, #2,446 by citations
• Atomic and Molecular Physics, and Optics — 83 citations into it; #1,437 of 7,135 by trust here, #1,046 by citations
• Materials Chemistry — 52 citations into it; #4,173 of 11,513 by trust here, #6,876 by citations
• Spectroscopy — 29 citations into it
• Computational Chemistry & Drug Discovery — 18 citations into it
• Statistical and Nonlinear Physics — 16 citations into it

Whom Benoît Roux trusts overall

Their strongest outbound trust, strongest first, inferred from their citations.

1. Alexander D. MacKerell
2. Charles H. Bennett
3. Bernard R. Brooks
4. Andrew Pohorille
5. Michael R. Shirts
6. W. L. Jorgensen
7. Thomas Simonson
8. Y. Sugita
9. T. Darden
10. J. Morais-Cabral

Who trusts Benoît Roux overall

1. J. Kästner
2. Paul C. Bressloff
3. Semen O. Yesylevskyy
4. Scott A. Hollingsworth
5. Alexander D. MacKerell
6. W. Sinko
7. Lei Xie
8. Hao Wu
9. Jay M. Newby
10. David L. Mobley

Papers from Benoît Roux's perspective

Ordered by how strongly the researchers Benoît Roux trusts endorse each paper. Same corpus, a different order for every researcher.

1. Scalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters (International Conference on Software Composition)
2. VMD: visual molecular dynamics.
3. All-atom empirical potential for molecular modeling and dynamics studies of proteins.
4. Good practices in free-energy calculations. (Journal of Physical Chemistry B)
5. Calculating free energies using average force
6. Free energy calculation from steered molecular dynamics simulations using Jarzynski's equality
7. Statistically optimal analysis of samples from multiple equilibrium states. (Journal of Chemical Physics)
8. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
9. Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes
10. Multidimensional replica-exchange method for free-energy calculations

Their papers

• CHARMM: The biomolecular simulation program (2009) — 8,319 citations
• CHARMM: The Energy Function and Its Parameterization (2002) — 405 citations
• Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm (2003) — 612 citations
• Extension to the weighted histogram analysis method: combining umbrella sampling with free energy calculations (2001) — 766 citations
• Scalable molecular dynamics on CPU and GPU architectures with NAMD. (2020) — 2,675 citations
• Theoretical and computational models of biological ion channels (2004) — 376 citations
• Calculation of absolute protein-ligand binding free energy from computer simulations. (2005) — 611 citations
• Computational Biochemistry and Biophysics (2001) — 361 citations
• CHARMM-GUI 10 Years for Biomolecular Modeling and Simulation (2016) — 315 citations
• Standard binding free energies from computer simulations: What is the best strategy? (2012) — 316 citations
• Energetics of ion conduction through the K+ channel (2001) — 772 citations
• A simple polarizable model of water based on classical Drude oscillators (2003)
• All-atom empirical potential for molecular modeling and dynamics studies of proteins. (1998)