Thomas E. Cheatham

Orcid: 0000-0003-0298-3904

According to our database1, Thomas E. Cheatham authored at least 38 papers between 1966 and 2023.

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Bibliography

2023
AmberTools.
J. Chem. Inf. Model., October, 2023

Benchmarking the Drude Polarizable Force Field Using the r(GACC) Tetranucleotide.
J. Chem. Inf. Model., April, 2023

Professionalization of Research Computing and Data: An Expanded Agenda.
Proceedings of the Practice and Experience in Advanced Research Computing, 2023

2022
Building the Research Innovation Workforce: Challenges and Recommendations from a Virtual Workshop to Advance the Research Computing Community✱.
Proceedings of the PEARC '22: Practice and Experience in Advanced Research Computing, Boston, MA, USA, July 10, 2022

2021
Advancing the Workforce That Supports Computationally and Data Intensive Research.
Comput. Sci. Eng., 2021


2020
A Research Computing and Data Capabilities Model for Strategic Decision-Making.
Proceedings of the PEARC '20: Practice and Experience in Advanced Research Computing, 2020

Leveraging a research computing and data capabilities model for strategic decision-making.
Proceedings of the PEARC Companion '20: Practice and Experience in Advanced Research Computing, 2020

Fostering Collaboration Among Organizations in the Research Computing and Data Ecosystem.
Proceedings of the PEARC '20: Practice and Experience in Advanced Research Computing, 2020

2019
Assessment of financial returns on investments in cyberinfrastructure facilities: A survey of current methods.
Proceedings of the Practice and Experience in Advanced Research Computing on Rise of the Machines (learning), 2019

Improving regional cyberinfrastructure services through collaboration: Cyberteam for the Rocky Mountain Advanced Computing Consortium.
Proceedings of the Practice and Experience in Advanced Research Computing on Rise of the Machines (learning), 2019

2018
Parallelization of CPPTRAJ enables large scale analysis of molecular dynamics trajectory data.
J. Comput. Chem., 2018

Task-parallel Analysis of Molecular Dynamics Trajectories.
Proceedings of the 47th International Conference on Parallel Processing, 2018

2017
Influence of BII Backbone Substates on DNA Twist: A Unified View and Comparison of Simulation and Experiment for All 136 Distinct Tetranucleotide Sequences.
J. Chem. Inf. Model., 2017

Polyhedral Compilation Support for C++ Features: A Case Study with CPPTRAJ.
Proceedings of the Languages and Compilers for Parallel Computing, 2017

2016
Using Wavelet Analysis To Assist in Identification of Significant Events in Molecular Dynamics Simulations.
J. Chem. Inf. Model., 2016

2015
The Impact of Heterogeneous Computing on Workflows for Biomolecular Simulation and Analysis.
Comput. Sci. Eng., 2015

2014
iBIOMES Lite: Summarizing Biomolecular Simulation Data in Limited Settings.
J. Chem. Inf. Model., 2014

Structural and Energetic Analysis of 2-Aminobenzimidazole Inhibitors in Complex with the Hepatitis C Virus IRES RNA Using Molecular Dynamics Simulations.
J. Chem. Inf. Model., 2014

Data model, dictionaries, and desiderata for biomolecular simulation data indexing and sharing.
J. Cheminformatics, 2014

2013
iBIOMES: Managing and Sharing Biomolecular Simulation Data in a Distributed Environment.
J. Chem. Inf. Model., 2013

2012
Quantum mechanically derived AMBER-compatible heme parameters for various states of the cytochrome P450 catalytic cycle.
J. Comput. Chem., 2012

2011
RNA structure refinement and force field evaluation using molecular dynamics simulations.
Proceedings of the 2011 TeraGrid Conference - Extreme Digital Discovery, 2011

2006
Computational Science and Engineering Online (CSE-Online): A Cyber-Infrastructure for Scientific Computing.
J. Chem. Inf. Model., 2006

2005
The Amber biomolecular simulation programs.
J. Comput. Chem., 2005

1998
The flying ice cube: Velocity rescaling in molecular dynamics leads to violation of energy equipartition.
J. Comput. Chem., 1998

1997
Adventures in Improving the Scaling and Accuracy of a Parallel Molecular Dynamics Program.
J. Supercomput., 1997

Particle-Mesh Based Methods for Fast Ewald Summation in Molecular Dynamics Simulations.
Proceedings of the Eighth SIAM Conference on Parallel Processing for Scientific Computing, 1997

1995
General Purpose Optimization Technology.
Proceedings of the Languages and Compilers for Parallel Computing, 1995

Bulk synchronous parallel computing-a paradigm for transportable software.
Proceedings of the 28th Annual Hawaii International Conference on System Sciences (HICSS-28), 1995

1994
Supporting multiple evolving compilers.
Proceedings of the SEKE'94, 1994

H-BSP - A General Purpose Parallel Computing Environment.
Proceedings of the Technology and Foundations - Information Processing '94, Volume 1, Proceedings of the IFIP 13th World Computer Congress, Hamburg, Germany, 28 August, 1994

A Suite of Analysis Tools Based on a General Purpose Abstract Interpreter.
Proceedings of the Compiler Construction, 5th International Conference, 1994

1993

1992
A Suite of Optimizers Based on Abstract Interpretation.
Proceedings of the PEPM'92, 1992

1991
Efficient Execution of Homogeneous Tasks with Unequal Run Times on the Connection Machine.
Proceedings of the International Conference on Parallel Processing, 1991

1990
Parallel bin packing using first fit and k-delayed best-fit heuristics.
Proceedings of the Second IEEE Symposium on Parallel and Distributed Processing, 1990

1966
Compiling techniques.
Commun. ACM, 1966


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