• 1103 Citations
  • 18 h-Index
20032020
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Fingerprint Fingerprint is based on mining the text of the experts' scientific documents to create an index of weighted terms, which defines the key subjects of each individual researcher.

  • 1 Similar Profiles
Molecular dynamics Engineering & Materials Science
Distributed computer systems Engineering & Materials Science
Free energy Engineering & Materials Science
Middleware Engineering & Materials Science
Interoperability Engineering & Materials Science
Computer simulation Engineering & Materials Science
Application programming interfaces (API) Engineering & Materials Science
Infrastructure Mathematics

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Projects 2012 2020

Earth science
natural hazard
resource
energy
sustainability
Planning
Quality of service
Access control
Authentication
Resource allocation
Molecular dynamics
Sampling
Ligands
Trajectories
Proteins

Research Output 2003 2019

CoCo-MD: A Simple and Effective Method for the Enhanced Sampling of Conformational Space

Shkurti, A., Styliari, I. D., Balasubramanian, V., Bethune, I., Pedebos, C., Jha, S. & Laughton, C. A., Apr 9 2019, In : Journal of Chemical Theory and Computation. 15, 4, p. 2587-2596 10 p.

Research output: Contribution to journalArticle

sampling
Sampling
Principal component analysis
principal components analysis
Maltose-Binding Proteins

Computational reproducibility of scientific workflows at extreme scales

Pouchard, L., Baldwin, S., Elsethagen, T., Jha, S., Raju, B., Stephan, E., Tang, L. & Van Dam, K. K., Jan 1 2019, In : International Journal of High Performance Computing Applications.

Research output: Contribution to journalArticle

Scientific Workflow
Provenance
Reproducibility
Hybrid systems
Molecular dynamics

Using pilot systems to execute many task workloads on supercomputers

Merzky, A., Turilli, M., Maldonado, M., Santcroos, M. & Jha, S., Jan 1 2019, Job Scheduling Strategies for Parallel Processing - 22nd International Workshop, JSSPP 2018, Revised Selected Papers. Klusáček, D., Cirne, W. & Desai, N. (eds.). Springer Verlag, p. 61-82 22 p. (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); vol. 11332 LNCS).

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

Supercomputers
Supercomputer
Workload
Specifications
Python
3 Citations (Scopus)

A Comprehensive perspective on pilot-job systems

Turilli, M., Santcroos, M. & Jha, S., Apr 1 2018, In : ACM Computing Surveys. 51, 2, a43.

Research output: Contribution to journalReview article

Natural sciences computing
Maintainability
Terminology
Interoperability
Program processors
2 Citations (Scopus)

Adaptive ensemble simulations of biomolecules

Kasson, P. M. & Jha, S., Oct 1 2018, In : Current Opinion in Structural Biology. 52, p. 87-94 8 p.

Research output: Contribution to journalReview article

Software