Faculty

Institution

Unit

Venue

Robert D Skeel

Professor

UIUC

Affiliations

The Grainger College of Engineering

Siebel School of Computing and Data Science

Robert D Skeel is currently serving as a Siebel School Of Computing And Data Science Professor at Uiuc.

Honors

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Experiences

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Education

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Robert D Skeel

UIUC

Professor

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applied mathematics numerical mathematics numerical analysis scientific computing numerical algorithms molecular modelling biophysics mathematics numerical computation computational chemistry numerical method for partial differential equation computational biophysics physics computational mathematics numerical simulations molecular mechanics differential equations hamiltonian system dynamical systems molecular biophysics nonlinear dynamics nonlinear analysis hamiltonian theory numerical stability molecular dynamics approximation theory statistical physics molecular science statistical mechanics parallel programming validated numerics quantum chemistry monte carlo sampling numerical treatment molecular structure integrable systems molecular kinetics nonlinear science molecular physics markov chain monte carlo monte carlo methods monte carlo high performance computer architecture biomolecular structure molecular design molecular computing gaussian elimination biophysical modeling estimation theory parallel processing semi-implicit method perturbation methods many-body problem hybrid monte carlo multiple time multilevel summation method multilevel summation molecular graphics energy minimization particle methods error correction linear systems protein modeling matrix methods algebraic methods scalable molecular dynamics molecular dynamics program computational molecular dynamics symplectic integrators discretization error theoretical framework accuracy results polarizable force field molecular dynamics simulations autocorrelation time stochastic dynamical systems interdisciplinary work parallel computing parallel code

Notable Scholarly Works

Notable Federal Grants

Collaborators

Choice of Damping Coefficient in Langevin Dynamics. The European Physical Journal B (2021)

Robert D. SkeelCarsten Hartmann

statistical inferencestatisticsgraphic abstractsamplingstatistical mechanicsapplied probabilitystochastic processdamping parameterprobability theorylangevin dynamicsstatistical physicssampling theoryapplied mathematicsmonte carlo sampling

Multilevel Summation for Periodic Electrostatics Using B-Splines. The Journal of Chemical Physics (2021)

Hüseyin KayaDavid J. HardyRobert D. Skeel

computational chemistrynumerical simulationsphysicsnumerical computationscientific computingmolecular modellingmsm scale wellewald softeningnumerical mathematicsapplied mathematicsmany-body problemmultilevel summationparticle methods

Data-Guided Multi-Map Variables for Ensemble Refinement of Molecular Movies. The Journal of Chemical Physics (2020)

John W. VantDaipayan SarkarEllen StreitwieserGiacomo FiorinRobert SkeelJosh V. VermaasAbhishek Singharoy

computational chemistrymolecular moviesensemble refinementbiophysicscomputational biophysicsmolecular modellingmolecular structuremolecular biologystructural molecular biologyelectron densitiesmolecular mechanicsmolecular biophysics

Quasi-Reliable Estimates of Effective Sample Size. IMA Journal of Numerical Analysis (2020)

Youhan FangYudong CaoRobert D Skeel

statistical inferencestatisticssamplingstatistical methodologybiostatisticsestimation theoryapplied probabilitymarkov chain monte carloautocorrelation timeautocorrelation timeseffective sample sizemonte carlo samplingapplied statisticscomputational statistics

Scalable Molecular Dynamics on CPU and GPU Architectures With Namd. The Journal of Chemical Physics (2020)

James C. PhillipsDavid J. HardyJulio D. C. MaiaJohn E. StoneJoão V. RibeiroRafael C. BernardiRonak BuchGiacomo FiorinJérôme HéninWei JiangRyan McGreevyMarcelo C. R. MeloBrian K. RadakRobert D. SkeelAbhishek SingharoyYi WangBenoît RouxAleksei AksimentievZaida Luthey-SchultenLaxmikant V. KaléKlaus SchultenChristophe ChipotEmad Tajkhorshid

parallel computingbiophysicscomputational biophysicsmolecular modellingmolecular biologymolecular dynamics programtailored gridsscalable molecular dynamicshigh performance computer architectureparallel programmingmolecular mechanics

Mdff Error Analysis: A Tool for Determining Stereochemical and Thermodynamic Correct Structures. Biophysical Journal (2019)

Daipayan SarkarJohn VantMrinal ShekharJane S. RichardsonRobert SkeelAbhishek Singharoy

computational chemistrybiophysicsmdff error analysisdifferential scanning calorimetrythermodynamic modellingthermodynamic correct structuresstereoscopic processingcrystallographythermodynamicsstereo imagingchemistry

Comparing Markov Chain Samplers for Molecular Simulation. Entropy (2017)

Robert SkeelYouhan Fang

physicsmonte carlo methodsapplied probabilitymolecular modellingstochastic processscientific computingmarkov chain monte carlospectral gapautocorrelation timestatistical physicsapplied mathematicsmarkov chain samplersmonte carlo samplingmonte carlo

A Minimization Principle for Transition Paths of Maximum Flux for Collective Variables. Theoretical Chemistry Accounts (2016)

Robert D. SkeelRuijun ZhaoCarol Beth Post

applied mathematicsmathematical statistical physictransition pathsergodic theorycomputational mathematicsminimization principleoptimal transportmaximum fluxstochastic partial differential equationsmathematicsmathematical programmingmathematical optimization

An Alternative Construction of the Ewald Sum. Molecular Physics (2016)

Robert D. Skeel

physicsalternative constructionatomic physicsstatistical mechanicsquantum chemistryapplied physicsstatistical physicsab-initio methodsapplied mathematicsmathematical physicsewald summany-body problemoriginal ewald sumcomputational physics

ERRATUM: “Compressible Generalized Hybrid Monte Carlo” [J. Chem. Phys. 140, 174108 (2014)]. The Journal of Chemical Physics (2016)

Youhan FangJ. M. Sanz-SernaRobert D. Skeel

computational chemistryphysicsmonte carlo methodsscientific computing“ compressiblestatistical physicsapplied mathematicsmonte carlo samplingtheoretical chemistrymonte carlo

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Robert D Skeel

Professor

UIUC

Affiliations

The Grainger College of Engineering

Siebel School of Computing and Data Science

Robert D Skeel is currently serving as a Siebel School Of Computing And Data Science Professor at Uiuc.

Honors

Create free account to unlock more features

Experiences

Create free account to unlock more features

Education

Create free account to unlock more features

Robert D Skeel

UIUC

Professor

You can click a keyword to filter the displayed items

Notable Scholarly Works

Notable Federal Grants

Collaborators

Choice of Damping Coefficient in Langevin Dynamics. The European Physical Journal B (2021)

Robert D. SkeelCarsten Hartmann

Multilevel Summation for Periodic Electrostatics Using B-Splines. The Journal of Chemical Physics (2021)

Hüseyin KayaDavid J. HardyRobert D. Skeel

Data-Guided Multi-Map Variables for Ensemble Refinement of Molecular Movies. The Journal of Chemical Physics (2020)

John W. VantDaipayan SarkarEllen StreitwieserGiacomo FiorinRobert SkeelJosh V. VermaasAbhishek Singharoy

Quasi-Reliable Estimates of Effective Sample Size. IMA Journal of Numerical Analysis (2020)

Youhan FangYudong CaoRobert D Skeel

Scalable Molecular Dynamics on CPU and GPU Architectures With Namd. The Journal of Chemical Physics (2020)

Mdff Error Analysis: A Tool for Determining Stereochemical and Thermodynamic Correct Structures. Biophysical Journal (2019)

Daipayan SarkarJohn VantMrinal ShekharJane S. RichardsonRobert SkeelAbhishek Singharoy

Comparing Markov Chain Samplers for Molecular Simulation. Entropy (2017)

Robert SkeelYouhan Fang

A Minimization Principle for Transition Paths of Maximum Flux for Collective Variables. Theoretical Chemistry Accounts (2016)

Robert D. SkeelRuijun ZhaoCarol Beth Post

An Alternative Construction of the Ewald Sum. Molecular Physics (2016)

Robert D. Skeel

ERRATUM: “Compressible Generalized Hybrid Monte Carlo” [J. Chem. Phys. 140, 174108 (2014)]. The Journal of Chemical Physics (2016)

Youhan FangJ. M. Sanz-SernaRobert D. Skeel

computational chemistryphysicsmonte carlo methodsscientific computing“ compressiblestatistical physicsapplied mathematicsmonte carlo samplingtheoretical chemistrymonte carlo

1
2
3
4
5
12
10 / page