2026 Robert D. Skeel: Mathematics Researcher – H-Index, Publications & Awards

Discipline name	D-Index	World Ranking	Current World Ranking	National Ranking	Current National Ranking	Publications	Citations
Mathematics	43	1635	1414	701	562	115	33464

Discipline name

D-Index

World Ranking

Current World Ranking

National Ranking

Current National Ranking

Publications

Citations

Mathematics

1635

1414

701

562

115

33464

Research.com Recognitions

2011 - SIAM Fellow For contributions to computational molecular biophysics and to numerical ordinary differential equations and linear algebra.

Overview

Robert D. Skeel is affiliated with Purdue University West Lafayette in the United States. Their research spans several fields within computer science, with particular emphasis on molecular biology and physics, as well as numerical methods and applied mathematics.

The primary fields of study associated with Skeel include:

Computer Science

Subfields of research focus encompass:

Molecular Biology
Atomic and Molecular Physics, and Optics
Statistics and Probability
Computational Theory and Mathematics
Materials Chemistry

Key topics explored in their work are:

Protein Structure and Dynamics
Machine Learning in Materials Science
Spectroscopy and Quantum Chemical Studies
Markov Chains and Monte Carlo Methods
Mathematics, Computing, and Information Processing
Advanced NMR Techniques and Applications
Nanopore and Nanochannel Transport Studies

Selected recent publications by Skeel include:

"Scalable molecular dynamics on CPU and GPU architectures with NAMD," 2020, The Journal of Chemical Physics
"Effective new methods for automated parameter selection in regularized inverse problems," 2020, Applied Numerical Mathematics
"Data-guided Multi-Map variables for ensemble refinement of molecular movies," 2020, The Journal of Chemical Physics
"Quasi-reliable estimates of effective sample size," 2020, IMA Journal of Numerical Analysis
"Multilevel summation for periodic electrostatics using B-splines," 2021, The Journal of Chemical Physics

Skeel has collaborated frequently with several coauthors including:

Giacomo Fiorin
Abhishek Singharoy
David J. Hardy
John Vant
Daipayan Sarkar

Their work has been published primarily in venues such as:

The Journal of Chemical Physics
arXiv (Cornell University)
Applied Numerical Mathematics
IMA Journal of Numerical Analysis
bioRxiv (Cold Spring Harbor Laboratory)

In 2011, Robert D. Skeel was named a SIAM Fellow, recognized for contributions to computational molecular biophysics and to numerical ordinary differential equations and linear algebra.

Best Publications

Scalable molecular dynamics with NAMD

James C. Phillips;Rosemary Braun;Wei Wang;James C. Gumbart

19661
Citations
NAMD2: Greater Scalability for Parallel Molecular Dynamics

Laxmikant Kalé;Robert Skeel;Milind Bhandarkar;Robert Brunner

3048
Citations
Scalable molecular dynamics on CPU and GPU architectures with NAMD.

James C. Phillips;David J. Hardy;Julio D.C. Maia;John E. Stone

2983
Citations
Langevin stabilization of molecular dynamics

Jesús A. Izaguirre;Daniel P. Catarello;Justin M. Wozniak;Robert D. Skeel

1167
Citations
A Method for the Spatial Discretization of Parabolic Equations in One Space Variable.

Robert D. Skeel;Martin Berzins

518
Citations
Symplectic Numerical Integrators in Constrained Hamiltonian Systems

Benedict J. Leimkuhler;Robert D. Skeel

332
Citations
Long-Time-Step Methods for Oscillatory Differential Equations

B. García-Archilla;J. M. Sanz-Serna;R. D. Skeel

295
Citations
Computational Molecular Dynamics: Challenges, Methods, Ideas

Peter Deuflhard;Jan Hermans;Benedict Leimkuhler;Alan E. Mark

274
Citations
Algorithmic Challenges in Computational Molecular Biophysics

Tamar Schlick;Robert D Skeel;Axel T Brunger;Laxmikant V Kalé

268
Citations
Scaling for Numerical Stability in Gaussian Elimination

Robert D. Skeel

237
Citations
Bayesian Sampling Using Stochastic Gradient Thermostats

Nan Ding;Youhan Fang;Ryan Babbush;Changyou Chen

235
Citations
ALGORITHMS FOR CONSTRAINED MOLECULAR DYNAMICS

Eric Barth;Krzysztof Kuczera;Benedict J. Leimkuhler;Robert D. Skeel

211
Citations
A Family of Symplectic Integrators: Stability, Accuracy, and Molecular Dynamics Applications

Robert D. Skeel;Guihua Zhang;Tamar Schlick

202
Citations
Integration Methods for Molecular Dynamics

Benedict J. Leimkuhler;Sebastian Reich;Robert D. Skeel

193
Citations
Dangers of multiple time step methods

Jeffrey J. Biesiadecki;Robert D. Skeel

190
Citations
Multiple grid methods for classical molecular dynamics.

Robert D. Skeel;Ismail Tezcan;David J. Hardy

187
Citations
Iterative refinement implies numerical stability for Gaussian elimination

Robert D. Skeel

180
Citations
An impulse integrator for Langevin dynamics

Robert D. Skeel;Jesüs A. Izaguirre

179
Citations
Nonlinear Resonance Artifacts in Molecular Dynamics Simulations

Tamar Schlick;Margaret Mandziuk;Robert D. Skeel;K. Srinivas

163
Citations
Difficulties with multiple time stepping and fast multipole algorithm in molecular dynamics

Thomas C. Bishop;Robert D. Skeel;Klaus J Schulten

161
Citations

Frequent Co-Authors

Klaus Schulten University of Illinois at Urbana-Champaign

Laxmikant V. Kale University of Illinois at Urbana-Champaign

Benedict Leimkuhler University of Edinburgh

Jesús María Sanz-Serna Carlos III University of Madrid

Tamar Schlick New York University

Attila Gursoy Koç University

Sebastian Reich University of Potsdam

Jan Hermans University of North Carolina at Chapel Hill

Charles William Gear Princeton University

Alan E. Mark University of Queensland

External Links

Personal website of Robert D. Skeel Google Scholar page

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