1993 …2019
If you made any changes in Pure, your changes will be visible here soon.

Fingerprint Fingerprint is based on mining the text of the expert's scholarly documents to create an index of weighted terms, which defines the key subjects of each individual researcher.

  • 6 Similar Profiles
Molecular dynamics Engineering & Materials Science
molecular dynamics Physics & Astronomy
Computer simulation Engineering & Materials Science
Supercomputers Engineering & Materials Science
Program processors Engineering & Materials Science
Communication Engineering & Materials Science
Molecular Dynamics Mathematics
simulation Physics & Astronomy

Network Recent external collaboration on country level. Dive into details by clicking on the dots.

Research Output 1993 2019

Atoms to Phenotypes: Molecular Design Principles of Cellular Energy Metabolism

Singharoy, A., Maffeo, C., Delgado-Magnero, K. H., Swainsbury, D. J. K., Sener, M., Kleinekathöfer, U., Vant, J. W., Nguyen, J., Hitchcock, A., Isralewitz, B., Teo, I., Chandler, D. E., Stone, J. E., Phillips, J. C., Pogorelov, T. V., Mallus, M. I., Chipot, C., Luthey-Schulten, Z., Tieleman, D. P., Hunter, C. N. & 3 others, Tajkhorshid, E., Aksimentiev, A. & Schulten, K., Nov 14 2019, In : Cell. 179, 5, p. 1098-1111.e23

Research output: Contribution to journalArticle

Energy conversion
Energy Metabolism

Correction: Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems (Journal of Chemical Theory and Computation (2017) 13:12 (5933-5944) DOI: 10.1021/acs.jctc.7b00875)

Radak, B. K., Chipot, C., Suh, D., Jo, S., Jiang, W., Phillips, J. C., Schulten, K. & Roux, B., Dec 11 2018, In : Journal of Chemical Theory and Computation. 14, 12, p. 6748-6749 2 p.

Research output: Contribution to journalComment/debate

Molecular dynamics
molecular dynamics
Computer simulation

NAMD goes quantum: An integrative suite for hybrid simulations

Melo, M. C. R., Bernardi, R. C., Rudack, T., Scheurer, M., Riplinger, C., Phillips, J. C., Maia, J. D. C., Rocha, G. B., Ribeiro, J. V., Stone, J. E., Neese, F., Schulten, K. & Luthey-Schulten, Z. A., Apr 27 2018, In : Nature Methods. 15, 5, p. 351-354 4 p.

Research output: Contribution to journalArticle

Quantum chemistry
Molecular mechanics
Quantum theory

Scalable molecular dynamics with NAMD on the Summit system

Acun, B., Hardy, D. J., Kale, L. V., Li, K., Phillips, J. C. & Stone, J. E., Nov 1 2018, In : IBM Journal of Research and Development. 62, 6, 8585036.

Research output: Contribution to journalArticle

Molecular dynamics
Program processors

What you should know about NAMD and charm++ but were hoping to ignore

Phillips, J. C., Jul 22 2018, Practice and Experience in Advanced Research Computing 2018: Seamless Creativity, PEARC 2018. Association for Computing Machinery (ACM), a55. (ACM International Conference Proceeding Series).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Program processors
Data storage equipment