HOME    »    PROGRAMS/ACTIVITIES    »    Annual Thematic Program
Summer Program
Classical and Quantum Approaches in Molecular Modeling
July 23-August 3, 2007


Mathematics of Molecular and Cellular Biology
Organizers:
Eric Cancès CERMICS, Ecole Nationale des Ponts et Chaussées
Giovanni Ciccotti Physics, University of Roma La Sapienza
Benedict Leimkuhler Mathematics, University of Edinburgh
Nicola Marzari Materials Science and Engineering, Massachusetts Institute of Technology
Yousef Saad Computer Science and Engineering, University of Minnesota
Gustavo E. Scuseria Chemistry, Rice University
Robert D. Skeel Computer Science, Purdue University
Mark E. Tuckerman Chemistry and Courant Institute, New York University

Description:

This workshop is devoted to computational molecular modeling both via classical approaches (emphasized in week 1) and quantum approaches (emphasized in week 2). Both weeks will include talks at the introductory level (Monday-Tuesday) as well at the research frontier (Wednesday-Friday).

Primary themes of the workshop are:

  • Classical approaches
    • Stochastic-dynamic techniques, sampling methods, and nonequilibrium simulation
    • Reaction coordinates, reaction pathways, and free energy computations
    • Methods for incorporating quantum mechanics in molecular dynamics: QM/MM and on-the-fly force fields
  • Quantum approaches
    • New achievements in Density Functional Theory
    • Quantum simulation of large systems

Introductory lectures during the first week will be given by Giovanni Ciccotti, Ben Leimkuhler, Robert Skeel, and Mark Tuckerman and will survey:

  1. molecular dynamics and computational statistical mechanics
  2. force fields and multiple time-scale simulation
  3. approaches to incorporating quantum mechanics, polarizable force fields, and QM/MM
  4. reaction coordinates, rare events and sampling along reaction pathways
  5. non-equilibrium modeling techniques

Introductory lectures during the second week will be given by Eric Cancès, and Youssef Saad and will cover:

  1. wavefunction methods
  2. Density Functional Theory
  3. basic numerical methods: discretization on basis sets, linear algebra, SCF algorithms
  4. exploration of potential energy surfaces
  5. linear scaling methods

Download full schedule »
Monday | Tuesday | Wednesday | Thursday | Friday | Saturday | Sunday
Monday | Tuesday | Wednesday | Thursday | Friday |
Monday July 23, 2007
Themes for Birds of a Feather Sessions will be specified on Day 1.
8:30am-9:15amRegistration and CoffeeEE/CS 3-176
9:15am-9:30amWelcome and IntroductionDouglas Arnold (University of Minnesota, Twin Cities)
EE/CS 3-180
9:30am-10:30amIntroduction to Molecular DynamicsRobert Skeel (Purdue University)
EE/CS 3-180
10:30am-11:00amCoffeeEE/CS 3-176
11:00am-12:00pmStatistical Mechanics and Molecular DynamicsMark Tuckerman (New York University)
EE/CS 3-180
12:00pm-2:00pmLunch
2:00pm-3:00pmDynamical Equations and Numerical IntegratorsBenedict Leimkuhler (University of Edinburgh)
EE/CS 3-180
3:00pm-3:30pmCoffee
3:30pm-5:30pmHands-on computer session on MD simulation (parallel session)


VMD and
NAMD software packages/tutorials

Eric Barth (Kalamazoo College)
Stephen Bond (University of Illinois at Urbana-Champaign)
Robert Skeel (Purdue University)
Chris Sweet (University of Notre Dame)
EE/CS 3-180 hands-on computer session

EE/CS 3-230 parallel session
3:30pm-4:00pmIntegrators for Highly Oscillatory Hamiltonian Systems: A Homogenization
Approach
Frédéric Legoll (École Nationale des Ponts-et-Chaussées)
4:00pm-4:30pmAnalysis and Computational Studies of the Ergodicity of the Nose-Hoover ThermostatMitchell Luskin (University of Minnesota, Twin Cities)
Tuesday July 24, 2007
9:00am-9:30amCoffeeEE/CS 3-176
9:30am-10:30amFree Energy Calculations and the Potential of Mean ForceMark Tuckerman (New York University)
EE/CS 3-180
10:30am-11:00amCoffeeEE/CS 3-176
11:00am-12:00pmMolecular SamplingRobert Skeel (Purdue University)
EE/CS 3-180
12:00pm-2:00pmLunch
2:00pm-3:00pmConstraints and Coarse GrainingGiovanni Ciccotti (Università di Roma "La Sapienza")
EE/CS 3-180
3:00pm-3:30pmCoffeeEE/CS 3-176
3:30pm-5:00pmHands-on computer session (parallel session)


VMD and
NAMD software packages/tutorials

Eric Barth (Kalamazoo College)
Stephen Bond (University of Illinois at Urbana-Champaign)
Robert Skeel (Purdue University)
Chris Sweet (University of Notre Dame)
EE/CS 3-180 hands-on computer session

EE/CS 3-230 parallel session
3:30pm-4:00pmTowards a Mathematical Justification of Kinetic TheoryFlorian Theil (University of Warwick)
4:00pm-4:30pmAnalysis of a Lattice Model for Phase Transitions and Derivation of Kinetic RelationsJohannes Zimmer (University of Bath)
5:00pm-6:30pmReception and Poster SessionLind Hall 400
Method for determination of Hubbard model phase diagram from
optical lattice experiments by two parameter scaling
Vivaldo Campo (University of Minnesota, Twin Cities)
Mesoscopic model for the fluctuating hydrodynamics of binary and ternary mixtures Erkan Tüzel (North Dakota State University)
Multilevel summation method for Coulomb interactionsDavid Hardy (University of Illinois at Urbana-Champaign)
Conformational reinvestigation of two cyclic pentapeptides: to
a generic approach in drug development
Pieter Hendrickx (University of Ghent (UG))
Modelling of local defects in crystalsAmélie Deleurence (École Nationale des Ponts-et-Chaussées (ENPC))
A comparison of maximum likelihood and weighted
residual approximations to the potential of mean force
Eric Cyr (University of Illinois at Urbana-Champaign)
Numerical method for solving stochastic differential equations with non-Gaussian noiseChangho Kim (Korea Advanced Institute of Science and Technology (KAIST))
Molecular modelling the structure and dynamics of alginate
oligosaccharides
Hoda Abdel-Aal Bettley (University of Manchester)
Objective structures and their applicationsKaushik Dayal (University of Minnesota, Twin Cities)
Uniqueness of the density-to-potential mapping in excited-state
density-functional theory
Prasanjit Samal (University of Minnesota, Twin Cities)
Particle-Scaling function (P3S) algorithm for electrostatic problems in free
boundary conditions
Alexey Neelov (Universität Basel)
An ab initio molecular dynamics simulation of solid CL-20:
mechanism and kinetics of thermal decomposition
Olexandr Isayev (Jackson State University)
Temperature-regulated microcanonical dynamicsEmad Noorizadeh (University of Edinburgh)
A systematic method to explore possible silicon tip structures used in AFMSeyed-Alireza Ghasemi (Universität Basel)
New numerical algorithms and software for minimizing
biomolecular potential energy functions
Dexuan Xie (University of Wisconsin)
A Bell-Evans-Polanyi principle for molecular dynamics trajectories and
its implications for global optimization
Shantanu Roy (Universität Basel)
Absolute entropy and free energy of free and bound states of a mobile
loop of alpha-amylase using the
hypothetical scanning method
Srinath Cheluvaraja (University of Pittsburgh)
Precision problems in density functional development
for better molecular modeling
Michael Teter (Cornell University)
Wednesday July 25, 2007
9:00am-9:30amCoffeeEE/CS 3-176
9:30am-10:30amTransition Pathways of Rare EventsEE/CS 3-180
10:30am-11:00amCoffeeEE/CS 3-176
11:00am-12:00pmRate Constants Giovanni Ciccotti (Università di Roma "La Sapienza")
Mark Tuckerman (New York University)
EE/CS 3-180
12:00pm-2:00pmLunch
2:00pm-3:00pmAdaptive Methods for Free Energy Computation and Coarse-Graining Strategies Eric Darve (Stanford University)
EE/CS 3-180
3:00pm-3:30pmCoffeeEE/CS 3-176
3:30pm-4:25pm"Birds of a feather" sessions:

Data Abstractions
(Robert D. Skeel, coordinator)

EECS 3-180



Coarse Graining
(Claude Le Bris, coordinator)

EECS 3-111

EECS 3-180
EECS 3-111
4:35pm-5:30pm"Birds of a feather" sessions:


Thermostatting
(Stephen Bond and Frederic Legoll, coordinators)

EECS 3-180


Collective Variables
(Giovanni Ciccotti and
Eric Vanden-Eijnden), coordinators

EECS 3-111

EECS 3-180
EECS 3-111
Thursday July 26, 2007
8:45am-9:15amCoffeeEE/CS 3-176
9:15am-9:55amMilestoning, Extending Time Scale of Molecular SimulationsRon Elber (University of Texas, Austin)
EE/CS 3-180
9:55am-10:55amNanomechanics of BiomoleculesChristof Schütte (Freie Universität Berlin)
EE/CS 3-180
10:55am-11:20amCoffeeEE/CS 3-176
11:20am-11:40amA Reduced Stochastic Model for Shock and Detonation WavesGabriel Stoltz (École Nationale des Ponts-et-Chaussées (ENPC))
EE/CS 3-180
11:40am-12:00pmEfficient Implementation of Adaptively Biased Molecular DynamicsCeleste Sagui (North Carolina State University)
EE/CS 3-180
12:00pm-12:15pmGroup Photo
12:15pm-2:00pmLunch
2:00pm-2:40pmNormal Mode Partitioning of Langevin Dynamics for the Simulation of BiomoleculesJesus Izaguirre (University of Notre Dame)
EE/CS 3-180
2:40pm-3:00pmHybrid Monte Carlo methodsChris Sweet (University of Notre Dame)
EE/CS 3-180
3:00pm-3:30pmCoffeeEE/CS 3-176
3:30pm-3:50pmEfficient Modeling of Solvent EnvironmentsMichael Feig (Michigan State University)
EE/CS 3-180
3:50pm-4:10pmCluster Optimization in Protein DockingJulie Mitchell (University of Wisconsin, Madison)
EE/CS 3-180
4:10pm-4:30pmUmbrella Sampling for Non-Equilibrium ProcessesAaron Dinner (University of Chicago)
EE/CS 3-180
4:30pm-5:00pmSecond Chances (Benedict Leimkuhler, moderator)EE/CS 3-180
Reduced phase spaces in molecular dynamics: Coupling of overall
rotation and internal motions in a generalized Eckart frame *
Florence Lin (University of Southern California)
6:30pm-8:30pmGroup Dinner at Kikugawa
Friday July 27, 2007
8:45am-9:15amCoffeeEE/CS 3-176
9:15am-9:55amCoarse-Graining the Free Energy of Atomistic Systems: A Mathematical ApproachClaude Le Bris (École Nationale des Ponts-et-Chaussées (ENPC))
EE/CS 3-180
9:55am-10:15amEstimating Accuracy in Classical Molecular SimulationStephen Bond (University of Illinois at Urbana-Champaign)
EE/CS 3-180
10:15am-10:35amAdaptive Methods for Molecular Dynamics Tony Lelievre (Ecole Nationale des Ponts et Chaussees)
EE/CS 3-180
10:35am-11:00amCoffeeEE/CS 3-176
11:00am-11:20amBoundary Conditions for Non-Equilibrium Molecular Dynamics SimulationXiantao Li (The Pennsylvania State University)
EE/CS 3-180
11:20am-11:40amQuantum Reaction RatesRaymond Kapral (University of Toronto)
EE/CS 3-180
11:40am-2:00pmLunch
2:00pm-2:40pmAccelerated Molecular Dynamics MethodsArthur Voter (Los Alamos National Laboratory)
2:40pm-3:00pmCoffeeEE/CS 3-176
3:00pm-3:20pmMD Modelling of Primary Damage Production in Displacement CascadesRoman Voskoboynikov (University of Cambridge)
EE/CS 3-180
3:20pm-3:40pmThermal Boundary Conditions for Molecular Dynamics SimulationsSimon Gill (University of Leicester)
EE/CS 3-180
3:40pm-4:00pmProtein Materials Balance Strength, Energy Dissipation and Robustness by Selecting Nanopatterned, Hierarchical FeaturesMarkus Buehler (Massachusetts Institute of Technology)
EE/CS 3-180
4:00pm-4:30pmSecond ChancesEE/CS 3-180
Saturday July 28, 2007
8:30am-9:00amCoffeeEE/CS 3-176
9:00am-9:40amQuantum Drude Models : A Complete Description of Polarization and DispersionGlenn Martyna (IBM Corporation)
EE/CS 3-180
9:40am-10:00amEffective Normal Modes from Finite Temperature Molecular Dynamics SimulationsRodolphe Vuilleumier (Université de Paris VI (Pierre et Marie Curie))
EE/CS 3-180
10:00am-10:20amDirect Calculation of Interfacial Free Energy Using Molecular Simulation Brian Laird (University of Kansas)
EE/CS 3-180
10:20am-11:00amCoffeeEE/CS 3-176
11:00am-11:20amAspects of Nonautonomous Molecular DynamicsMichel Cuendet (Swiss Institute of Bioinformatics)
EE/CS 3-180
11:20am-12:00pm href="/2006-2007/SP7.23-8.3.07/activities/final-discussion.pdf">Second
chances and closing discussion: Topics
suggested during concluding discussion of week 1
EE/CS 3-180
Sunday July 29, 2007
No activity scheduled.
Monday July 30, 2007
9:00am-9:30amCoffeeEE/CS 3-176
9:30am-10:45amIntroduction to Quantum Chemistry and ab initio Calculations of Interatomic Potentials
Eric Cances (CERMICS)
EE/CS 3-180
10:45am-11:15amCoffeeEE/CS 3-176
11:15am-12:30pmNumerical Algorithms for Density Functional TheoryYousef Saad (University of Minnesota, Twin Cities)
EE/CS 3-180
12:30pm-2:30amLunch
2:30pm-3:30pmDensity Functional Theory for Periodic SystemsEric Cances (CERMICS)
EE/CS 3-180
3:30pm-4:00pmCoffeeEE/CS 3-176
4:00pm-5:00pmNumerical Algorithms for Density Functional Theory (continued)Yousef Saad (University of Minnesota, Twin Cities)
EE/CS 3-180
Tuesday July 31, 2007
9:00am-9:30amCoffeeEE/CS 3-176
9:30am-10:45amDensity-Functional Practice Nicola Marzari (Massachusetts Institute of Technology)
EE/CS 3-180
10:45am-11:15amCoffeeEE/CS 3-176
11:15am-12:30pmElectronic Correlations and Hubbard ApproachesMatteo Cococcioni (University of Minnesota, Twin Cities)
EE/CS 3-180
12:30pm-2:30amLunch
2:30pm-3:30pmTutorial on Static CalculationsMatteo Cococcioni (University of Minnesota, Twin Cities)
Ismaila Dabo (Massachusetts Institute of Technology)
EE/CS 3-180
3:30pm-4:00pmCoffeeEE/CS 3-176
4:00pm-5:30pmTutorial on Car-Parrinello Molecular DynamicsNicola Marzari (Massachusetts Institute of Technology)
Arash Mostofi (University of Cambridge)
EE/CS 3-180
Wednesday August 01, 2007
8:30am-9:00amCoffeeEE/CS 3-176
9:00am-10:00amReal Space Pseudopotentials Applied to Nanoscale SystemsJames Chelikowsky (University of Texas, Austin)
EE/CS 3-180
10:00am-10:15amCoffeeEE/CS 3-176
10:15am-11:15amDensity-Functional Theory and its Generalizations: Legendre Transform, Constrained Search, Open ProblemsPaul Ayers (McMaster University)
EE/CS 3-180
11:15am-11:30amCoffeeEE/CS 3-176
11:30am-12:00pmStatic and Dynamic Response in O(N)Matt Challacombe (Los Alamos National Laboratory)
EE/CS 3-180
12:00pm-12:30pmNovel Materials for Quantum ComputingNicholas Harrison (Imperial College London)
EE/CS 3-180
12:30pm-2:30amLunch
2:30pm-3:00pmTheoretical Description of Electrons in Single Molecule MagnetsErnest Davidson (University of Washington)
EE/CS 3-180
3:00pm-4:00pmA Consistent, Linear-Response Approach to LDA+U Matteo Cococcioni (University of Minnesota, Twin Cities)
EE/CS 3-180
4:00pm-4:30pmReal-Space Finite Difference Method for O(N) First-Principles Molecular Dynamics with Plane Waves AccuracyJean-Luc Fattebert (Lawrence Livermore National Laboratory)
EE/CS 3-180
4:30pm-4:45pmGroup Photo
4:45pm-6:15pmPoster SessionLind Hall 400
Numerical method for solving stochastic differential equations with non-Gaussian noiseChangho Kim (Korea Advanced Institute of Science and Technology (KAIST))
Molecular modelling the structure and dynamics of alginate
oligosaccharides
Hoda Abdel-Aal Bettley (University of Manchester)
Objective structures and their applicationsKaushik Dayal (University of Minnesota, Twin Cities)
Local exchange potentials: A mathematical viewpointGabriel Stoltz (École Nationale des Ponts-et-Chaussées (ENPC))
New numerical algorithms and software for minimizing
biomolecular potential energy functions
Dexuan Xie (University of Wisconsin)
Modelling of local defects in crystalsAmélie Deleurence (École Nationale des Ponts-et-Chaussées (ENPC))
Precision problems in density functional development
for better molecular modeling
Michael Teter (Cornell University)
Particle-Scaling function (P3S) algorithm for electrostatic problems in free
boundary conditions
Alexey Neelov (Universität Basel)
Conformational reinvestigation of two cyclic pentapeptides: to
a generic approach in drug development
Pieter Hendrickx (University of Ghent (UG))
A Bell-Evans-Polanyi principle for molecular dynamics trajectories and
its implications for global optimization
Shantanu Roy (Universität Basel)
Uniqueness of the density-to-potential mapping in excited-state density-functional theoryPrasanjit Samal (University of Minnesota, Twin Cities)
Real-space corrections for electrostatic interactions in periodic
boundary conditions
Ismaila Dabo (Massachusetts Institute of Technology)
An ab initio molecular dynamics simulation of solid CL-20:
mechanism and kinetics of thermal decomposition
Olexandr Isayev (Jackson State University)
Mesoscopic model for the fluctuating hydrodynamics of binary
and ternary mixtures
Erkan Tüzel (North Dakota State University)
Method for determination of Hubbard model phase diagram from
optical lattice experiments by two parameter scaling
Vivaldo Campo (University of Minnesota, Twin Cities)
A systematic method to explore possible silicon tip structures used in AFMSeyed-Alireza Ghasemi (Universität Basel)
Thursday August 02, 2007
8:30am-9:00amCoffeeEE/CS 3-176
9:00am-10:00amWavelets for Electronic Structure Calculations and Electrostatic ProblemsStefan Goedecker (Universität Basel)
EE/CS 3-180
10:00am-10:15amCoffeeEE/CS 3-176
10:15am-11:15amExchange and Correlation in Electronic Systems: The Hole Story Axel Becke (Dalhousie University)
EE/CS 3-180
11:15am-11:30amCoffeeEE/CS 3-176
11:30am-12:00pmEfficient Kohn-Sham Density Functional Calculations Using the Gaussian and Plane Waves ApproachJürg Hutter (Universität Zürich)
EE/CS 3-180
12:00pm-12:30pmVan der Waals Interactions in Density Functional TheoryDavid Langreth (Rutgers, The State University Of New Jersey)
EE/CS 3-180
12:30pm-2:30pmLunch
2:30pm-3:00pmLinear-Scaling Density-Functional Calculations with Plane-WavesArash Mostofi (University of Cambridge)
EE/CS 3-180
3:00pm-3:30pmA Linear-scaling AO-based MP2 Method for Large Molecules by Rigorous Integral EstimatesChristian Ochsenfeld (Eberhard-Karls-Universität Tübingen)
EE/CS 3-180
3:30pm-4:00pmCoffeeEE/CS 3-176
4:00pm-5:30pmSecond Chances Session on Fast Algorithms EE/CS 3-180
6:30pm-8:30pmGroup dinner at Caspian BistroCaspian Bistro 2418 University Ave SE Minneapolis, MN 55414
(612) 623-1113
Friday August 03, 2007
8:30am-9:00amCoffeeEE/CS 3-176
9:00am-9:30amDealing with Spatial Regions

Andreas Savin (Université de Paris VI (Pierre et Marie Curie))
EE/CS 3-180
9:30am-10:00amKohn-Sham Methods for Implicit Density FunctionalsViktor Staroverov (University of Western Ontario)
EE/CS 3-180
10:00am-10:30amQM/MM Studies on EnzymesWalter Thiel ( Max-Planck-Institut für Kohlenforschung)
EE/CS 3-180
10:30am-11:00amCoffeeEE/CS 3-176
11:00am-11:30amNew Density Functionals: A Meta GGA and Three Hybrid Meta GGAs with Good Performance for Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, and Spectroscopy Donald Truhlar (University of Minnesota, Twin Cities)
EE/CS 3-180
11:30am-12:00pmOrbital-Corrected Orbital-Free Density Functional TheoryYan Wang (University of British Columbia)
EE/CS 3-180
12:00pm-12:30pmMaterials at Ultra-High PTs: The Coming of Age of Planetary Materials TheoryRenata Wentzcovitch (University of Minnesota, Twin Cities)
EE/CS 3-180
12:30pm-2:30amLunch
2:30pm-3:00pmOrbital-Free Embedding Potential: Properties, Approximations, and the Use in Computer Simulations to Couple Quantum Chemical and Classical Levels of DescriptionTomasz Wesolowski (Université de Genève)
EE/CS 3-176
3:00pm-4:30pmSecond Chances session on DFT EE/CS 3-180
Download full schedule »

LIST OF CONFIRMED PARTICIPANTS

NAMEDEPARTMENTAFFILIATION
Hoda Abdel-Aal BettleySchool of Pharmacy & Pharmaceutical Science University of Manchester
Nikhil Admal University of Minnesota, Twin Cities
Douglas ArnoldInstitute for Mathematics and its Applications University of Minnesota, Twin Cities
Nii Attoh-OkineDepartment of Civil and Environmental Engineering University of Delaware
Paul AyersDepartment of Chemistry McMaster University
Eric BarthDepartment of Mathematics and Computer Science Kalamazoo College
John BaxterSchool of Mathematics University of Minnesota, Twin Cities
Axel BeckeDepartment of Chemistry Dalhousie University
Guy BencteuxDepartment of Scientific Computation Électricité de France
Dan Bolintineanu University of Minnesota, Twin Cities
Stephen BondDepartment of Computer Science University of Illinois at Urbana-Champaign
Sara BonellaDepartment of Physics Scuola Normale Superiore
Sebastien BoyavalCERMICS Ecole Nationale des Ponts et Chaussees
Markus BuehlerDepartment of Civil and Environmental Engineering Massachusetts Institute of Technology
Leslie ButtonDepartment of Modeling and Simulation Corning Incorporated
Vivaldo CampoDepartment of Chemical Engineering and Materials Science University of Minnesota, Twin Cities
Eric CancesENPC CERMICS
Pierre Carrier University of Minnesota, Twin Cities
Matt Challacombe Los Alamos National Laboratory
Adam Chamberlin University of Minnesota, Twin Cities
James ChelikowskyInstitute for Computational Engineering and Sciences University of Texas, Austin
Srinath CheluvarajaDepartment of Computational Biology University of Pittsburgh
Ting-Lan Chin University of Minnesota, Twin Cities
Jun ChungDepartment of Physics University of Minnesota, Twin Cities
Giovanni CiccottiDepartment of Physics Università di Roma "La Sapienza"
Matteo CococcioniDepartment of Chemical Engineering and Materials Science University of Minnesota, Twin Cities
Christopher CramerDepartment of Chemistry University of Minnesota, Twin Cities
Michel CuendetMolecular Modeling Group Swiss Institute of Bioinformatics
Eric CyrSiebel Center for Computer Science University of Illinois at Urbana-Champaign
Ismaila DaboDepartment of Materials Science and Engineering Massachusetts Institute of Technology
Eric DarveDepartment of Mechanical Engineering Stanford University
Bonhommeau David University of Minnesota, Twin Cities
Ernest DavidsonDepartment of Chemistry University of Washington
Kaushik DayalDepartment of Aerospace Engineering and Mechanics University of Minnesota, Twin Cities
Amélie DeleurenceCERMICS École Nationale des Ponts-et-Chaussées (ENPC)
Aaron DinnerDepartment of Chemistry University of Chicago
Matthew Dobson University of Minnesota, Twin Cities
Kenneth DriesselDepartment of Mathematics Iowa State University
Traian Dumitrico University of Minnesota, Twin Cities
Ron ElberDepartment of Chemistry and Biochemistry University of Texas, Austin
Jean-Luc FattebertCenter for Applied Scientific Computing Lawrence Livermore National Laboratory
Michael FeigDepartment of Biochemistry and Molecular Biology Michigan State University
Laura GagliardiDepartment of Physical Chemistry Université de Genève
Timur GatanovDepartment of Physics Harvard University
Seyed-Alireza GhasemiDepartment of Physics and Astronomy Universität Basel
Manik GhoshDepartment of Chemistry Kyungpook National University
Simon GillDepartment of Engineering University of Leicester
Stefan GoedeckerDepartment of Physics and Astronomy Universität Basel
Sergei GrudininInstitute of Neurosciences and BioPhysics Forschungszentrum Jülich
Venkata Suresh Guthikonda University of Minnesota, Twin Cities
J Woods HalleyDepartment of Physics and Astronomy University of Minnesota, Twin Cities
David HardyDepartment of Computer Science University of Illinois at Urbana-Champaign
Nicholas HarrisonThe Department of Chemistry Imperial College London
Carsten HartmannInstitut für Mathematik Freie Universität Berlin
Pieter HendrickxDepartment of Chemistry University of Ghent (UG)
Andres Heyden University of Minnesota, Twin Cities
Tony Hill University of Minnesota, Twin Cities
Jürg HutterPhysikalisch-Chemisches Institut Universität Zürich
Olexandr IsayevChemistry, Computational Center for molecular Structure and Intercations Jackson State University
Jesus IzaguirreDepartment of Computer Science and Engineering University of Notre Dame
Alexander IzzoDepartment of Mathematics & Statistics Bowling Green State University
Manish JainCorporate Research Laboratories 3M
Richard JamesDepartment of Aerospace Engineering and Mechanics University of Minnesota, Twin Cities
Raymond KapralDepartment of Chemistry University of Toronto
Dan Karls University of Minnesota, Twin Cities
Abdelouahab KenoufiInstitute of Physics Universität Basel
Changho KimDepartment of Chemistry Korea Advanced Institute of Science and Technology (KAIST)
Hyungjun KimDepartment of Chemistry California Institute of Technology
Si-Jo KimDepartment of Chemicial Engineering Andong National University
Daniel KrollDepartment of Physics North Dakota State University
Leeor KronikMaterials and Interfaces Weizmann Institute of Science
Brian LairdDepartment of Chemistry University of Kansas
David LangrethDepartment of Physics and Astronomy Rutgers, The State University Of New Jersey
Claude Le BrisCERMICS École Nationale des Ponts-et-Chaussées (ENPC)
Chang LeeDepartment of Mathematical Sciences Worcester Polytechnic Institute
Frédéric LegollLAMI École Nationale des Ponts-et-Chaussées
Benedict LeimkuhlerSchool of Mathematics University of Edinburgh
Tony LelievreCERMICS Ecole Nationale des Ponts et Chaussees
Anton LeykinInstitute for Mathematics and its Applications University of Minnesota, Twin Cities
Qizhen LiDepartment of Chemical and Metallurgical Engineering University of Nevada
Xiantao LiDepartment of Mathematics The Pennsylvania State University
Florence LinDepartment of Mathematics University of Southern California
Liping LiuDepartment of applied science and engineering California Institute of Technology
Xinlian LiuDepartment of Computer Science Hood College
Marie Lopez del PuertoSchool of Physics and Astronomy University of Minnesota, Twin Cities
Jianfeng LuProgram in Applied and Computational Mathematics Princeton University
Mitchell LuskinSchool of Mathematics University of Minnesota, Twin Cities
Glenn Martyna IBM Corporation
Nicola MarzariDepartment of Materials Science and Engineering Massachusetts Institute of Technology
Julie MitchellDepartments of Mathematics and Biochemistry University of Wisconsin, Madison
Michal MlejnekDepartment of Modeling and Simulation Corning Incorporated
Robert Molt University of Minnesota, Twin Cities
Arash MostofiCavendish Laboratory University of Cambridge
Alexey NeelovDepartment of Physics and Astronomy Universität Basel
Olalla Nieto Faza University of Minnesota, Twin Cities
Emad NoorizadehThe Maxwell Institute and School of Mathematics University of Edinburgh
Christian OchsenfeldInstitut für Physikalische und Theoretische Chemie Eberhard-Karls-Universität Tübingen
Keith PromislowDepartment of Mathematics Michigan State University
Aravind RammohanDepartment of Modeling and Simulation Corning Incorporated
Andres ReyesDepartment of Chemistry National University of Colombia
Shantanu RoyInstitute of Physics Universität Basel
Qing RuanDepartment of Mathematics The Pennsylvania State University
Yousef SaadDepartment of Computer Science University of Minnesota, Twin Cities
Celeste SaguiDepartment of Physics North Carolina State University
Prasanjit SamalDepartment of Chemical Engineering and Materials Science University of Minnesota, Twin Cities
Julien SaurCERMICS École Nationale des Ponts-et-Chaussées (ENPC)
Andreas SavinLaboratoire de Chimie Théorique Université de Paris VI (Pierre et Marie Curie)
Abdallah Sayyed-AhmadChemical Engineering and Materials Science Department University of Minnesota, Twin Cities
Arnd ScheelInstitute for Mathematics and its Applications University of Minnesota, Twin Cities
Christof SchütteFachbereich Mathematik und Informatik Freie Universität Berlin
Gustavo ScuseriaDepartment of Chemistry Rice University
Chehrzad ShakibanInstitute of Mathematics and its Applications University of Minnesota, Twin Cities
Juanfang ShenDepartment of Mathematics Purdue University
Robert SkeelDepartment of Computer Science Purdue University
Viktor StaroverovDepartment of Chemistry University of Western Ontario
Gabriel StoltzCERMICS École Nationale des Ponts-et-Chaussées (ENPC)
Chris SweetDepartment of Mathematics University of Notre Dame
Steve TaylorDepartment of Mathematics University of Auckland
Michael Teter Cornell University
Florian TheilMathematics Institute University of Warwick
Walter Thiel  Max-Planck-Institut für Kohlenforschung
Donald TruhlarSupercomputer Institute and Department of Chemistry University of Minnesota, Twin Cities
Igor TsukermanDepartment of Electrical and Computer Engineering University of Akron
Mark TuckermanDepartment of Chemistry New York University
Erkan TüzelDepartment of Physics North Dakota State University
Paolo Valentini University of Minnesota, Twin Cities
Eric Vanden-EijndenCourant Institute of Mathematical Sciences New York University
Kochuparambil VargheeseDepartment of Modeling and Simulation Corning Incorporated
Sorkin ViacheslavDepartment of Aerospace Engineering and Mechanics University of Minnesota, Twin Cities
Roman VoskoboynikovMaterials Science and Metallurgy University of Cambridge
Arthur VoterTheoretical Division Los Alamos National Laboratory
Rodolphe VuilleumierLaboratoire de Physique Théorique des Liquides Université de Paris VI (Pierre et Marie Curie)
Sinisa VukovicDepartment of Chemistry University of Toronto
Feng WangDepartment of Chemical Physics Kent State University
Yan WangChemistry Department University of British Columbia
Renata WentzcovitchDepartment of Chemical Engineering and Materials Science University of Minnesota, Twin Cities
Tomasz WesolowskiDepartment of Physical Chemistry Université de Genève
Di WuDepartment of Mathematics Western Kentucky University
Seongho WuDepartment of Statistics University of Minnesota, Twin Cities
Zhijun WuDepartment of Mathematics Iowa State University
Dexuan XieDepartment of Mathematical Sciences University of Wisconsin
Xiangrong XinDepartment of Biomedical Engineering University of Minnesota, Twin Cities
Peter ZhangCardiac Rhythm Disease Management Medtronic
Yan Zhaw University of Minnesota, Twin Cities
Jingjing Zheng University of Minnesota, Twin Cities
Yunkai ZhouDepartment of Mathematics Southern Methodist University
Johannes ZimmerDepartment of Mathematical Sciences University of Bath

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