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1

Managing authentication and authorization in distributed science gateway middleware

Christie, Marcus A., Bhandar, Anuj, Nakandala, Supun, Marru, Suresh, Abeysinghe, Eroma, Pamidighantam, Sudhakar, Pierce, Marlon E.

Journal:

Future Generation Computer Systems

Year:

2019

Language:

english

File:

PDF, 804 KB

english, 2019

2

Analytical shape computation of macromolecules: I. molecular area and volume through alpha shape

Jie Liang, Herbert Edelsbrunner, Ping Fu, Pamidighantam V. Sudhakar, Shankar Subramaniam

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1998

Language:

english

File:

PDF, 178 KB

english, 1998

3

Analytical shape computation of macromolecules: II. Inaccessible cavities in proteins

Jie Liang, Herbert Edelsbrunner, Ping Fu, Pamidighantam V. Sudhakar, Shankar Subramaniam

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1998

Language:

english

File:

PDF, 308 KB

english, 1998

4

From Proposal to Production: Lessons Learned Developing the Computational Chemistry Grid Cyberinfrastructure

Rion Dooley, Kent Milfeld, Chona Guiang, Sudhakar Pamidighantam, Gabrielle Allen

Journal:

Journal of Grid Computing

Year:

2006

Language:

english

File:

PDF, 497 KB

english, 2006

5

Geometry changes induced by negative hyperconjugative interactions involving carbonyl and thiocarbonyl groups

Pamidighantam V. Sudhakar, Jayaraman Chandrasekhar

Journal:

Journal of Molecular Structure

Year:

1989

Language:

english

File:

PDF, 669 KB

english, 1989

6

Degenerate Li-H exchange in first-row hydrides: a charge density analysis

Pamidighantam V. Sudhakar, Koop Lammertsma, Paul von Ragué Schleyer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 1.07 MB

english, 1992

7

Bridged and Open Carbocation Structures as a Function of the Correlation Level in ab Initio Calculations: The 4-Methyl-2-pentyl Cation

Fǎrcaşiu, Dan, Lukinskas, Povilas, Pamidighantam, Sudhakar V.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 51 KB

english, 2002

8

E-science infrastructures for molecular modeling and parametrization

Shen, Ning, Fan, Ye, Pamidighantam, Sudhakar

Journal:

Journal of Computational Science

Year:

2014

Language:

english

File:

PDF, 5.50 MB

english, 2014

9

Automation of the Charmm General Force Field for Drug-Like Molecules

Vanommeslaeghe, Kenno, Ghosh, Jayeeta, Polani, Narendra K., Sheetz, Michael, Pamidighantam, Sudhakar V., Connolly, John W.D., MacKerell, Alexander D.

Journal:

Biophysical Journal

Year:

2011

Language:

english

File:

PDF, 52 KB

english, 2011

10

Singlet phosphinidene insertions in water, hydrogen sulfide, hydrogen fluoride, hydrogen chloride. Comparisons with carbene, nitrene, and silylene insertions

Sudhakar, Pamidighantam V., Lammertsma, Koop

Journal:

Journal of Organic Chemistry

Year:

1991

Language:

english

File:

PDF, 655 KB

english, 1991

11

Nature of bonding in phosphazoylides. A comparative study of N2H4, NPH4, and P2H4

Sudhakar, Pamidighantam V., Lammertsma, Koop

Journal:

Journal of the American Chemical Society

Year:

1991

Language:

english

File:

PDF, 1.04 MB

english, 1991

12

Singlet nitrene insertion into water, hydrogen sulfide, hydrogen fluoride, and hydrogen chloride

Sudhakar, Pamidighantam V., Lammertsma, Koop

Journal:

Journal of the American Chemical Society

Year:

1991

Language:

english

File:

PDF, 607 KB

english, 1991

13

The interaction between water and the liquid-mercury surface

Sellers, Harrell, Sudhakar, Pamidighantam V.

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 630 KB

english, 1992

14

Rhombic C4. Does it contain the shortest nonbonding C–C distance?

Lammertsma, Koop, Güner, Osman F., Sudhakar, Pamidighantam V.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 846 KB

english, 1991

15

Bond properties of Be3–7 clusters

Sudhakar, Pamidighantam V., Lammertsma, Koop

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 1007 KB

english, 1993

16

[IEEE 2013 IEEE International Conference on Cluster Computing (CLUSTER) - Indianapolis, IN, USA (2013.09.23-2013.09.27)] 2013 IEEE International Conference on Cluster Computing (CLUSTER) - Authoring a Science Gateway Cookbook

Marru, Suresh, Dooley, Rion, Wilkins-Diehr, Nancy, Pierce, Marlon, Miller, Mark, Pamidighantam, Sudhakar, Wernert, Julie

Year:

2013

Language:

english

File:

PDF, 92 KB

english, 2013

17

[ACM Press the 2014 Annual Conference - Atlanta, GA, USA (2014.07.13-2014.07.18)] Proceedings of the 2014 Annual Conference on Extreme Science and Engineering Discovery Environment - XSEDE '14 - Performance Improvement and Workflow Development of Virtual Diffraction Calculations

Coleman, Shawn P., Pamidighantam, Sudhakar, Van Moer, Mark, Wang, Yang, Koesterke, Lars, Spearot, Douglas E.

Year:

2014

Language:

english

File:

PDF, 375 KB

english, 2014

18

[IEEE 2015 Moratuwa Engineering Research Conference (MERCon) - Moratuwa, Sri Lanka (2015.4.7-2015.4.8)] 2015 Moratuwa Engineering Research Conference (MERCon) - Schema-independent scientific data cataloging framework

Nakandala, Supun, Withana, Sachith Dhanushka, Kumarasiri, Dinu, Jayawardena, Hirantha, Dilum Bandara, H. M. N., Perera, Srinath, Marru, Suresh, Pamidighantam, Sudhakar

Year:

2015

Language:

english

File:

PDF, 236 KB

english, 2015

19

.pi. and .sigma. complexation in C3X (X = Be, BH, Si) clusters: a study of bond stretch isomerism

Sudhakar, Pamidighantam V., Lammertsma, Koop

Journal:

Journal of Physical Chemistry

Year:

1992

Language:

english

File:

PDF, 1.93 MB

english, 1992

20

[ACM Press the 1st Workshop - Portland, Oregon, USA (2015.06.16-2015.06.16)] Proceedings of the 1st Workshop on The Science of Cyberinfrastructure Research, Experience, Applications and Models - SCREAM '15 - Apache Airavata as a Laboratory

Marru, Suresh, Pierce, Marlon, Pamidighantam, Sudhakar, Wimalasena, Chathuri

Year:

2015

Language:

english

File:

PDF, 2.46 MB

english, 2015

21

[ACM Press the 2011 TeraGrid Conference - Salt Lake City, Utah (2011.07.18-2011.07.21)] Proceedings of the 2011 TeraGrid Conference on Extreme Digital Discovery - TG '11 - Molecular parameter optimization gateway (ParamChem)

Ghosh, Jayeeta, Marru, Suresh, Singh, Nikhil, Vanomesslaeghe, Kenno, Fan, Ye, Pamidighantam, Sudhakar

Year:

2011

Language:

english

File:

PDF, 1.34 MB

english, 2011

22

Ab Initio Studies of Calcium Carbonate Hydration

Lopez-Berganza, Josue A., Diao, Yijue, Pamidighantam, Sudhakar, Espinosa-Marzal, Rosa M.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.79 MB

english, 2015

23

Bond stretch isomerism in rhombic silicon carbide (C2Si2)

Sudhakar, Pamidighantam V., Guner, Osman F., Lammertsma, Koop

Journal:

Journal of Physical Chemistry

Year:

1989

Language:

english

File:

PDF, 1.10 MB

english, 1989

24

Apache Airavata: design and directions of a science gateway framework

Pierce, Marlon E., Marru, Suresh, Gunathilake, Lahiru, Wijeratne, Don Kushan, Singh, Raminder, Wimalasena, Chathuri, Ratnayaka, Shameera, Pamidighantam, Sudhakar

Journal:

Concurrency and Computation: Practice and Experience

Year:

2015

Language:

english

File:

PDF, 343 KB

english, 2015

25

[ACM Press the XSEDE16 - Miami, USA (2016.07.17-2016.07.21)] Proceedings of the XSEDE16 on Diversity, Big Data, and Science at Scale - XSEDE16 - Anatomy of the SEAGrid Science Gateway

Nakandala, Supun, Pamidighantam, Sudhakar, Yodage, Shameera, Doshi, Nipurn, Abeysinghe, Eroma, Kankanamalage, Chathuri Peli, Marru, Suresh, Pierce, Marlon

Year:

2016

Language:

english

File:

PDF, 1.18 MB

english, 2016

26

Community Science Exemplars in SEAGrid Science Gateway: Apache Airavata Based Implementation of Advanced Infrastructure

Pamidighantam, Sudhakar, Nakandala, Supun, Abeysinghe, Eroma, Wimalasena, Chathuri, Yodage, Shameera Rathnayaka, Marru, Suresh, Pierce, Marlon

Journal:

Procedia Computer Science

Year:

2016

Language:

english

File:

PDF, 786 KB

english, 2016

27

[IEEE 2017 17th IEEE/ACM International Symposium on Cluster, Cloud and Grid Computing (CCGRID) - Madrid, Spain (2017.5.14-2017.5.17)] 2017 17th IEEE/ACM International Symposium on Cluster, Cloud and Grid Computing (CCGRID) - Using the Jetstream Research Cloud to Provide Science Gateway Resources

Knepper, Richard, Coulter, Eric, Pierce, Marlon, Marru, Suresh, Pamidighantam, Sudhakar

Year:

2017

Language:

english

File:

PDF, 402 KB

english, 2017

28

[ACM Press the 2014 Annual Conference - Atlanta, GA, USA (2014.07.13-2014.07.18)] Proceedings of the 2014 Annual Conference on Extreme Science and Engineering Discovery Environment - XSEDE '14 - Incorporating Job Predictions into the SEAGrid Science Gateway

Fan, Ye, Pamidighantam, Sudhakar, Smith, Warren

Year:

2014

Language:

english

File:

PDF, 206 KB

english, 2014

29

[ACM Press the Practice and Experience - Pittsburgh, PA, USA (2018.07.22-2018.07.26)] Proceedings of the Practice and Experience on Advanced Research Computing - PEARC '18 - Science Gateway Implementation at the University of South Dakota

Madison, Joseph D., Abeysinghe, Eroma, Pamidighantam, Sudhakar, Marru, Suresh, Christie, Marcus, Jennewein, Douglas M., Pierce, Marlon

Year:

2018

Language:

english

File:

PDF, 654 KB

english, 2018

30

[ACM Press the Practice and Experience - Pittsburgh, PA, USA (2018.07.22-2018.07.26)] Proceedings of the Practice and Experience on Advanced Research Computing - PEARC '18 - A New Science Gateway to Provide Decision Support on Carbon Capture and Storage Technologies

Wang, Yinzhi, Pamidighantam, Sudhakar, Yaw, Sean, Abeysinghe, Eroma, Marru, Suresh, Christie, Marcus, Ellett, Kevin, Pierce, Marlon, Middleton, Richard

Year:

2018

Language:

english

File:

PDF, 175 KB

english, 2018

31

[ACM Press the Practice and Experience - Pittsburgh, PA, USA (2018.07.22-2018.07.26)] Proceedings of the Practice and Experience on Advanced Research Computing - PEARC '18 - Supporting Science Gateways Using Apache Airavata and SciGaP Services

Pierce, Marlon, Marru, Suresh, Abeysinghe, Eroma, Pamidighantam, Sudhakar, Christie, Marcus, Wannipurage, Dimuthu

Year:

2018

Language:

english

File:

PDF, 2.09 MB

english, 2018

32

[ACM Press the 2015 XSEDE Conference - St. Louis, Missouri (2015.07.26-2015.07.30)] Proceedings of the 2015 XSEDE Conference on Scientific Advancements Enabled by Enhanced Cyberinfrastructure - XSEDE '15 - Publishing and consuming GLUE v2.0 resource information in XSEDE

Smith, Warren, Pamidighantam, Sudhakar, Navarro, John-Paul

Year:

2015

Language:

english

File:

PDF, 380 KB

english, 2015

33

[ACM Press the Practice and Experience in Advanced Research Computing - Chicago, IL, USA (2019.07.28-2019.08.01)] Proceedings of the Practice and Experience in Advanced Research Computing on Rise of the Machines (learning) - PEARC '19 - The USD Science Gateway

Kleinsasser, Adison A., Pamidighantam, Sudhakar, Jennewein, Douglas M., Madison, Joseph D., Christie, Marcus, Abeysinghe, Eroma, Marru, Suresh, Pierce, Marlon

Year:

2019

Language:

english

File:

PDF, 1.12 MB

english, 2019

34

[ACM Press the Practice and Experience - Pittsburgh, PA, USA (2018.07.22-2018.07.26)] Proceedings of the Practice and Experience on Advanced Research Computing - PEARC '18 - Apache Airavata Resource Allocation System

Phulwani, Harsha, Thapa, Madrina, Marru, Suresh, Pierce, Marlon, Pamidighantam, Sudhakar, Christie, Marcus

Year:

2018

Language:

english

File:

PDF, 1.03 MB

english, 2018

35

[ACM Press the Practice and Experience in Advanced Research Computing 2017 - New Orleans, LA, USA (2017.07.09-2017.07.13)] Proceedings of the Practice and Experience in Advanced Research Computing 2017 on Sustainability, Success and Impact - PEARC17 - Apache Airavata Sharing Service

Nakandala, Supun, Marru, Suresh, Piece, Marlon, Pamidighantam, Sudhakar, Yoshimoto, Kenneth, Schwartz, Terri, Sivagnanam, Subhashini, Majumdar, Amit, Miller, Mark A.

Year:

2017

Language:

english

File:

PDF, 852 KB

english, 2017

36

[ACM Press the Practice and Experience - Pittsburgh, PA, USA (2018.07.22-2018.07.26)] Proceedings of the Practice and Experience on Advanced Research Computing - PEARC '18 - Simplifying Access to Campus Resources at Southern Illinois University with a Science Gateway

Sunkara, Sai Susheel, Langin, Chet, Pierce, Marlon, Abeysinghe, Eroma, Pamidighantam, Sudhakar, Marru, Suresh

Year:

2018

Language:

english

File:

PDF, 452 KB

english, 2018

37

[ACM Press the Practice and Experience in Advanced Research Computing - Chicago, IL, USA (2019.07.28-2019.08.01)] Proceedings of the Practice and Experience in Advanced Research Computing on Rise of the Machines (learning) - PEARC '19 - Towards Run Time Estimation of the Gaussian Chemistry Code for SEAGrid Science Gateway

Beltre, Angel, Zaman, Shehtab, Chiu, Kenneth, Pamidighantam, Sudhakar, Qiao, Xingye, Govindaraju, Madhusudhan

Year:

2019

Language:

english

File:

PDF, 659 KB

english, 2019

38

Crystal Symmetry, Strain, and Facet-Dependent Nature of Topological Surface States in Mercury Selenide

Dumett Torres, Daniel, Pamidighantam, Sudhakar, Jain, Prashant K.

Journal:

The Journal of Physical Chemistry C

Year:

2020

File:

PDF, 907 KB

2020