Theoretical, computational and experimental approaches to problems
in natural sciences typically focus on particular aspects of the
studied phenomena or systems. This is linked to the need to structure
the questions with respect to the most relevant length and time
scales. This need comes from the limited range of applicability of
specific experimental as well as theoretical tools. In the past this
has created huge progress and is the basis of our current understanding
of physical, chemical and biological systems. For example, in the area
of phase transitions and critical phenomena renormalization group
theory has shown that many properties such as critical exponents or
ratio of critical amplitudes does not depend on microscopic details
of the studied system. This means that within each universality
class, for many properties it is sufficient to study highly idealized
model systems. However details of the models determine the transition
temperature or the absolute amplitudes. Similar examples could be given
in many other areas, for example the mechanical response of bulk solids,
thin films or biological membranes are to a large extent governed by
a small number of universal models but constitutive parameters depend
crucially on the details of the underlying microstructure. In a computer
simulation, in principle it would be possible to study systems on
huge length scales and for long times (i.e. fracture mechanics based
on an all atom simulation, function of a membrane protein in a fully
fluctuating membrane etc.) if all the interactions would be fully treated
and infinite CPU time would be available. While neither of the two is the
case, such an ansatz probably also would produce too much information, obscuring a more general understanding.
Out of this, for several years now scale bridging or multiscale
simulations methods are developed at many places. They are still in
their infancy and the many different ideas did not converge into one
or several generally accepted and validated schemes. Because of that,
this fairly young and critical area of computational science can benefit
greatly from advances in mathematics. Conversely, emerging computational
experience on truly multiscale systems can serve as a great stimulus to
mathematical understanding, which at present remains at its most thorough
for two-scale systems (as treated, e.g., in classical and stochastic homogenization theory or Gamma-convergence).
Examples of truly multiscale systems include biological ion channels,
proteins, emulsions, functional materials and quantum dots. They require
new methods to address challenges such as hierarchies of structual
organisation, fluctuating (electrostatic) fields, simultaneous treatment
and interdependencies of very short and very long range interactions,
and approximate Hamiltonians to model dynamics and reactivity of tens of
thousands of atoms. In order to achieve this coupling schemes between
different scales have to be developed which includes systematic coarse
graining strategies, appropriate interaction potentials and force fields,
and methods to link studies on different scales and tune the resolution of
the computer model to coarser and finer resolution as needed. Ultimately
such schemes have to include classical as well as quantum methods. All this requires new approaches beyond conventional computer modeling.
The workshop aims to address a number of exemplary questions. How does
one parameterize coarse grained interaction potentials for bonded and
nonbonded interactions? The latter is especially delicate for soft matter,
because of the huge size of the molecules. What is the best point or
regime in parameter and phase space to hand over from one to another
level of description? How do errors propagate from one level to the next
and what are the consequences when one wants to finegrain again? How
specific or transferable are models and methods or are there general
strategies to follow? Do we have strategies and general criteria for
validation beyond trivial tests? Coarse graining means mapping of scales,
but how does this work for nonequilibrium systems and time scales, i.e.,
for studying dynamics? All these questions will be addressed and discussed in terms of basic concepts as well as specific applications.
| Preliminary Schedule |
| Monday | Tuesday | Wednesday | Thursday | Friday | |
|
Monday, November 3
|
| Multiscale modeling in soft and biological matter, I
|
| 8:15a-9:00a |
Registration and coffee |
|
EE/CS 3-176 |
| 9:00a-9:15a |
Welcome to the IMA |
Fadil Santosa (University of Minnesota) |
EE/CS 3-180 |
| 9:15a-10:00a |
TBA |
Berend Smit (University of California, Berkeley) |
EE/CS 3-180 |
| 10:00a-10:30a |
Coffee |
|
EE/CS 3-176 |
| 10:30a-11:15a |
TBA |
Mikko Karttunen (University of Western Ontario) |
EE/CS 3-180 |
| 11:15a-12:00p |
TBA |
Markus Deserno (Carnegie Mellon University) |
EE/CS 3-180 |
| 12:00p-2:00p |
Lunch |
|
|
| 2:00p-2:45p |
Soft coarse-grained models for multicomponent polymer melts:
free energy and single-chain dynamics
|
Marcus Müller (Georg-August-Universität zu Göttingen) |
EE/CS 3-180 |
| 2:45p-3:30p |
Simple models for biomembrane structure and dynamics
|
Frank L. H. Brown (University of California, Santa Barbara) |
EE/CS 3-180 |
| 3:30p-3:45p |
Group Photo |
|
|
| 3:45p-4:15p |
Coffee |
|
EE/CS 3-176 |
| 4:15p-4:45p |
Second chances |
|
EE/CS 3-180 |
| 5:00p-6:30p |
Reception and Poster Session
Poster submissions welcome from all participants
Lind Hall 400
|
|
Tuesday, November 4
|
| Molecular dynamics |
| 8:30a-9:15a |
Coffee |
|
EE/CS 3-176 |
| 9:15a-10:00a |
TBA |
Teresa Head-Gordon (University of California, Berkeley) |
EE/CS 3-180 |
| 10:00a-10:30a |
Coffee |
|
EE/CS 3-176 |
| 10:30a-11:15a |
TBA |
Richard D. James (University of Minnesota) |
EE/CS 3-180 |
| 11:15a-12:00p |
TBA |
Burkhard Dünweg (Max-Planck Institut für Polymerforschung) |
EE/CS 3-180 |
| 12:00p-2:00p |
Lunch |
|
|
| 2:00p-2:45p |
Multiscale modeling and simulation of soft matter materials
|
Paul J. Atzberger (University of California, Santa Barbara) |
EE/CS 3-180 |
| 2:45p-3:30p |
Soft potentials for coarse grained modeling
|
Ignacio Pagonabarraga Mora (University of Barcelona) |
EE/CS 3-180 |
| 3:30p-4:00p |
Coffee |
|
EE/CS 3-176 |
| 4:00p-4:30p |
Second chances |
|
EE/CS 3-180 |
|
Wednesday, November 5
|
| Mathematical aspects of scale-bridging |
| 8:30a-9:15a |
Coffee |
|
EE/CS 3-176 |
| 9:15a-10:00a |
TBA |
Weinan E (Princeton University) |
EE/CS 3-180 |
| 10:00a-10:30a |
Coffee |
|
EE/CS 3-176 |
| 10:30a-11:15a |
TBA |
Eric Vanden-Eijnden (New York University) |
EE/CS 3-180 |
| 11:15a-12:00p |
TBA |
|
EE/CS 3-180 |
| 12:00p-2:00p |
IMA Special Lunch |
|
|
| 2:00p-2:45p |
Variational coarse-graining of lattice systems
|
Andrea Braides (Seconda Università di Roma "Tor Vergata") |
EE/CS 3-180 |
| 2:45p-3:30p |
TBA |
Claude Le Bris (CERMICS) |
EE/CS 3-180 |
| 3:30p-4:00p |
Coffee |
|
EE/CS 3-176 |
| 4:00p-4:30p |
Second chances |
|
EE/CS 3-180 |
|
Thursday, November 6
|
| Multiscale modeling in soft and biological matter, II |
| 8:15a-8:45a |
Coffee |
|
EE/CS 3-176 |
| 8:45a-9:30a |
TBA |
Cecilia Clementi (Rice University) |
EE/CS 3-180 |
| 9:30a-9:45a |
Grab a glass of coffee then proceed immediately to 331 Smith
Hall for the 9:45am Moscowitz Lecture |
|
EE/CS 3-176 |
| 9:45a-10:45a |
Michael Frisch
Moscowitz Lecture (Chemistry Department)
author of the widely used Gaussian computer
program (for electronic structure calculations (including some
multiscale algorithms) and the President of Gaussian, Inc.] |
|
331 Smith Hall |
| 11:00a-11:45a |
A rigorous multiscale bridge connecting atomistic and coarse-grained models
|
William G. Noid (Pennsylvania State University) |
EE/CS 3-180 |
| 11:45a-12:30p |
Unveiling conformational changes of biological molecules using multiscale modeling and multiresolution experiments
|
Florence Tama (University of Arizona) |
EE/CS 3-180 |
| 12:30p-2:00p |
Lunch |
|
|
| 2:00p-2:45p |
Multi-scale modeling of DNA
|
Wilma K. Olson (Rutgers University) |
EE/CS 3-180 |
| 2:45p-3:30p |
TBA |
Raymond Kapral (University of Toronto) |
EE/CS 3-180 |
| 3:30p-4:00p |
Coffee |
|
EE/CS 3-176 |
| 4:00p-4:45p |
TBA |
Gerhard Hummer (National Institutes of Health (NIH)) |
EE/CS 3-180 |
| 4:45p-5:15p |
Second chances |
|
EE/CS 3-180 |
| 7:00p-8:30p |
Conference Dinner |
|
TBA |
|
Friday, November 7
|
| Algorithmic aspects of scale-bridging |
| 8:30a-9:15a |
Coffee |
|
EE/CS 3-176 |
| 9:15a-10:00a |
The adaptive resolution simulation scheme (AdResS): Basic
principles and applications
|
Luigi Delle Site (Max-Planck Institut für Polymerforschung) |
EE/CS 3-180 |
| 10:00a-10:30a |
Coffee |
|
EE/CS 3-176 |
| 10:30a-11:15a |
Atomistic, mesoscopic and continuum hydrodynamics: coupling liquid models with different resolution
|
Rafael Delgado-Buscalioni (Autonomous University of Madrid) |
EE/CS 3-180 |
| 11:15a-12:00p |
TBA |
Mitchell Luskin (University of Minnesota) |
EE/CS 3-180 |
| 12:00p-12:30p |
Second chances and closing remark |
|
EE/CS 3-180 |
| Name |
Department |
Affiliation |
| Cameron F. Abrams |
Department of Chemicial Engineering |
Drexel University |
| Denis Andrienko |
Polymer Theory Group |
Max-Planck Institut für Polymerforschung |
| Paul J. Atzberger |
Department of Mathematics |
University of California, Santa Barbara |
| Marian Bocea |
Department of Mathematics |
North Dakota State University |
| Nawaf Bou-Rabee |
Department of Applied and Computational Mathematics |
California Institute of Technology |
| Bastiaan J. Braams |
Chemistry Department |
Emory University |
| Andrea Braides |
Dipartimento di Matematica |
Seconda Università di Roma "Tor Vergata" |
| Frank L. H. Brown |
Department of Chemistry and Biochemistry |
University of California, Santa Barbara |
| Peter Brune |
Department of Computer Science |
University of Chicago |
| Maria-Carme T. Calderer |
School of Mathematics |
University of Minnesota |
| Hannah Callender |
Institute for Mathematics and its Applications |
University of Minnesota |
| Roberto Cammi |
Facoltà di Scienze |
Università di Parma |
| Eric Cances |
ENPC |
CERMICS |
| Anne M. Chaka |
|
National Institute of Standards and Technology |
| Xianjin Chen |
Institute for Mathematics and its Applications |
University of Minnesota |
| Daniel M. Chipman |
Radiation Laboratory |
University of Notre Dame |
| Jhih-Wei Chu |
Department of Chemical Engineering |
University of California, Berkeley |
| Marco Cicalese |
Department of Mathematics and Its Applications |
Università di Napoli "Federico II" |
| Cecilia Clementi |
Department of Chemistry |
Rice University |
| Ludovica Cecilia Cotta-Ramusino |
Institute for Mathematics and its Applications |
University of Minnesota |
| Olivier Coulaud |
|
Institut National de Recherche en Informatique Automatique (INRIA) |
| Rafael Delgado-Buscalioni |
Departamento de Fisica Teorica de la Materia Condensada |
Autonomous University of Madrid |
| Luigi Delle Site |
|
Max-Planck Institut für Polymerforschung |
| Markus Deserno |
Department of Physics |
Carnegie Mellon University |
| Masao Doi |
Department of Applied Physics |
University of Tokyo |
| Olivier Dubois |
Institute for Mathematics and its Applications |
University of Minnesota |
| Burkhard Dünweg |
|
Max-Planck Institut für Polymerforschung |
| Weinan E |
Department of Mathematics and Applied Computational Mathematics |
Princeton University |
| Bob Eisenberg |
Department of Molecular Biophysics and Physiology |
Rush University Medical Center |
| Bjorn Engquist |
Department of Mathematics |
University of Texas |
| Maria Esteban |
Ceremade |
Université de Paris IX (Paris-Dauphine) |
| James W. Evans |
Department of Mathematics |
Iowa State University |
| Roland Faller |
Department of Chemical Engineering and Materials Science |
University of California, Davis |
| Daniel Flath |
Department of Mathematics and Computer Science |
Macalester College |
| Christopher Fraser |
Department of Computer Science |
University of Chicago |
| Gero Friesecke |
Center for Mathematics |
Technical University of Munich |
| Dominik Fritz |
Polymer Theory Group |
Max Planck Institute for Polymer Research |
| Weiguo Gao |
|
Fudan University |
| Carlos J. Garcia-Cervera |
Department of Mathematics |
University of California, Santa Barbara |
| Johannes Giannoulis |
Zentrum Mathematik |
Technical University of Munich |
| Stefan Goedecker |
Department of Physics and Astronomy |
Universität Basel |
| Jay Gopalakrishnan |
Department of Mathematics |
University of Florida |
| Murthy N. Guddati |
Department of Civil Engineering |
North Carolina State University |
| Carsten Hartmann |
Institut für Mathematik |
Freie Universität Berlin |
| Timothy F. Havel |
Sloan School of Management |
Massachusetts Institute of Technology |
| Teresa Head-Gordon |
Bioengineering Department |
University of California, Berkeley |
| Mark S. Herman |
Institute for Mathematics and its Applications |
University of Minnesota |
| Peter Hinow |
Institute for Mathematics and its Applications |
University of Minnesota |
| Gerhard Hummer |
Laboratory of Chemical Physics |
National Institutes of Health (NIH) |
| Yunkyong Hyon |
Institute for Mathematics and its Applications |
University of Minnesota |
| Mark Iwen |
Institute for Mathematics and its Applications |
University of Minnesota |
| Alexander Izzo |
Department of Mathematics and Statistics |
Bowling Green State University |
| Richard D. James |
Department of Aerospace Engineering and Mechanics |
University of Minnesota |
| Robert L. Jernigan |
Baker Ctr for Bioinformatics and Biological Statistics |
Iowa State University |
| Srividhya Jeyaraman |
Institute for Mathematics and its Applications |
University of Minnesota |
| Lijian Jiang |
Institute for Mathematics and its Applications |
University of Minnesota |
| Sookyung Joo |
Department of Applied Mathematics |
University of California, Santa Barbara |
| Christoph Junghans |
Polymer Theory Group |
Max-Planck Institut für Polymerforschung |
| Raymond Kapral |
Department of Chemistry |
University of Toronto |
| Mikko Karttunen |
Department of Applied Mathematics |
University of Western Ontario |
| Toshihiro Kawakatsu |
Department of Physics |
Tohoku University |
| Markus Keel |
School of Mathematics |
University of Minnesota |
| William S. Klug |
Department of Mechanical and Aerospace Engineering |
University of California, Los Angeles |
| Robert V. Kohn |
Courant Institute of Mathematical Sciences |
New York University |
| Kurt Kremer |
|
Max-Planck Institut für Polymerforschung |
| Anna Krylov |
Department of Chemistry |
University of Southern California |
| Monica H. Lamm |
Chemical & Biological Engineering Department |
Iowa State University |
| Yueheng Lan |
Department of Mechanical Engineering |
University of California, Santa Barbara |
| Claude Le Bris |
|
CERMICS |
| Chiun-Chang Lee |
Department of Mathematics |
National Taiwan University |
| Hijin Lee |
Mathematics Department |
Korea Advanced Institute of Science and Technology (KAIST) |
| Frédéric Legoll |
LAMI |
École Nationale des Ponts-et-Chaussées |
| Bo Li |
Department of Mathematics |
University of California, San Diego |
| Tong Li |
Department of Mathematics |
University of Iowa |
| Yongfeng Li |
Institute for Mathematics and its Applications |
University of Minnesota |
| Tai-Chia Lin |
Department of Mathematics |
National Taiwan University |
| Chun Liu |
|
University of Minnesota |
| Alexander Lukyanov |
Institute for Polymer Research |
Max-Planck Institut für Polymerforschung |
| Mitchell Luskin |
School of Mathematics |
University of Minnesota |
| Dionisios Margetis |
Department of Mathematics |
University of Maryland |
| Vasileios Maroulas |
Institute for Mathematics and its Applications |
University of Minnesota |
| Jesus Martin-Vaquero |
Departamento de Matematica Aplicada |
University of Salamanca |
| Marcus Müller |
Institut für Theoretische Physik |
Georg-August-Universität zu Göttingen |
| Olalla Nieto Faza |
Department of Chemistry |
University of Minnesota |
| William G. Noid |
Department of Chemistry |
Pennsylvania State University |
| Wilma K. Olson |
Department of Chemistry and Chemical Biology |
Rutgers University |
| Ignacio Pagonabarraga Mora |
Departament de Física Fonamental |
University of Barcelona |
| Stephen D Pankavich |
Department of Mathematics |
Indiana University |
| Grigorios A. Pavliotis |
Department of Mathematics |
Imperial College London |
| Simon Poblete |
Polymer Theory Group |
Max Planck Institute for Polymer Research |
| Cristina Popovici |
Department of Mathematics |
North Dakota State University |
| Matej Praprotnik |
Theory Group |
Max Planck Institute for Polymer Research |
| Keith Promislow |
Department of Mathematics |
Michigan State University |
| Weiqing Ren |
Courant Institute of Mathematical Sciences |
New York University |
| Mark O. Robbins |
Department of Physics and Astronomy |
Johns Hopkins University |
| Victor Rühle |
|
Max Planck Institute for Polymer Research |
| Yousef Saad |
Department of Computer Science |
University of Minnesota |
| Fadil Santosa |
School of Mathematics |
University of Minnesota |
| Garikapati Narahari Sastry |
Molecular Modeling Group |
Indian Institute of Chemical Technology |
| Arnd Scheel |
School of Mathematics |
University of Minnesota |
| Roman Schubert |
Department of Mathematics |
University of Bristol |
| Christof Schütte |
Department of Mathematics and Computer Science |
Freie Universität Berlin |
| Ridgway Scott |
Department of Computer Science |
University of Chicago |
| Tsvetanka Sendova |
Institute for Mathematics and its Applications |
University of Minnesota |
| Yuk Sham |
Center for Drug Design |
University of Minnesota |
| Heinz Siedentop |
Mathematisches Institut |
Ludwig-Maximilians-Universität München |
| Lyubima Simeonova |
Department of Mathematics |
University of Utah |
| Berend Smit |
Department of Chemical Engineering |
University of California, Berkeley |
| Valery P. Smyshlyaev |
|
University of Bath |
| Andrew M. Stein |
IMA |
University of Minnesota |
| John M. Stockie |
Department of Mathematics |
Simon Fraser University |
| Bo Su |
Department of Mathematics |
Iowa State University |
| Ellad B Tadmor |
Department of Aersospace Engineering and Mechanics (AEM) |
University of Minnesota |
| Florence Tama |
Department of Biochemistry & Molecular Biophysics |
University of Arizona |
| Molei Tao |
Department of Control and Dynamical Systems |
California Institute of Technology |
| Alex Travesset |
Department of Physics and Astronomy |
Iowa State University |
| Donald G. Truhlar |
Supercomputer Institute and Department of Chemistry |
University of Minnesota |
| Erkan Tüzel |
Institute for Mathematics and its Applications |
University of Minnesota |
| Steven M. Valone |
Material Science and Technology Division |
Los Alamos National Laboratory |
| Eric Vanden-Eijnden |
Courant Institute of Mathematical Sciences |
New York University |
| Mavrantzas George Vlasis |
Department of Chemical Engineering |
University of Patras |
| Bruce Wade |
Department of Mathematical Sciences |
University of Wisconsin |
| Zhian Wang |
IMA |
University of Minnesota |
| Zhongming Wang |
Department of Mathematics |
University of California, San Diego |
| Dexuan Xie |
Department of Mathematical Sciences |
University of Wisconsin |
| Wei Xiong |
Institute for Mathematics and its Applications |
University of Minnesota |
| Chao Yang |
Computational Research Division |
Lawrence Berkeley National Laboratory |
| Aaron Nung Kwan Yip |
Department of Mathematics |
Purdue University |
| Haijun Yu |
Department of Mathematics |
Purdue University |
| Jin Yu |
Department of Physics |
University of California, Berkeley |
| Weigang Zhong |
Institute for Mathematics and its Applications |
University of Minnesota |