• 1077 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

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

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., Jan 1 2019, In : Journal of Chemical Theory and Computation.

Research output: Contribution to journalArticle

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

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

A parallel unidirectional coupled DEM-PBM model for the efficient simulation of computationally intensive particulate process systems

Sampat, C., Bettencourt, F., Baranwal, Y., Paraskevakos, I., Chaturbedi, A., Karkala, S., Jha, S., Ramachandran, R. & Ierapetritou, M., Nov 2 2018, In : Computers and Chemical Engineering. 119, p. 128-142 15 p.

Research output: Contribution to journalArticle

Granulation
Computer simulation
Physics