Research+Profiles

toc //**Members:** Please place your sketch in alphabetical order by last name// (Use the **//Heading 3//**, not **boldface**, setting for the line with your name on it.)

Cameron Abrams
is an associate professor in the [|Department of Chemical Engineering] at [|Drexel University] in Philadelphia. His research interests lie mainly in simulations of biological molecules, and in particular the development of algorithms for performing enhanced sampling and free-energy calculations.

Mike Allen
is professor in the Theory Group of the Department of Physics at the University of Warwick. He is interested in very coarse-grained models of soft matter (particularly liquid crystals, colloidal suspensions, polymers, and peptides), and the development of Monte Carlo and molecular dynamics techniques for enhanced sampling. He would like to learn more about the construction of coarse-grained models for systems with intrinsic disorder. More details of his interests can be found here.

Paul J. Atzberger
is a professor in the [|Department of Mathematics] and [|Department of Mechanical Engineering] at [|UC Santa Barbara]. He is interested in theoretical and computational approaches to problems arising in biophysics and soft condensed matter. Examples include lipid bilayer membrane mechanics and dynamics, membrane proteins, and microtubule elasticity. Concerning multiscale methodology, his interests include systematic stochastic reduction methods for coarse-graining, hybrid continuum-particle methods (fluctuating hydrodynamics), and stochastic numerical integrators for SPDEs. More information can be found on his [|research page**.**]

**Peter Bolhuis**
is professor in the [|Computational Chemistry] group of the van 't Hoff institute for Molecular Science at the University of Amsterdam. He has a longstanding interest in rare event processes in complex systems such as folding of proteins, biomolecular isomerisation, self-assembly and nucleation events. To simulate such processes he develops methodology to bridge timescales, such as transition path sampling, and related techniques. In addition, he is interested in coarse graining methods. More information here.

Shengfeng Cheng
is a postdoc in the Department of Computational Materials Science and Engineering of Sandia National Laboratories. He is interested in theory and simulations of soft condensed matter systems and has been mainly working on evaporation, nanoparticle/polymer composites, self-assembly of macromolecules, capillary phenomena, friction, and crumpling of membrane.

Peter Daivis
is a professor in the physics discipline of the School of Applied Sciences, RMIT University, Melbourne, Australia. He is interested in the computation of thermophysical properties, especially transport properties, using equilibrium and non-equilibrium molecular dynamics methods. At the moment, he is focussing on transport in nanopores and membranes, coupled transport processes, extensions to the Navier-Stokes equations, and temperature and thermostats in non-equilibrium molecular dynamics simulations. Marginally more, out of date information here.

**Rafael Delgado-Buscalioni**
is a professor at the [|Departamento de Física Teorica de la Materia Condensada] of the [|Universidad Autónoma de Madrid]. He has worked in the development of computational models at different scales, ranging from molecular to mesoscopic dynamics. On the molecular scale he has developed several hybrid particle-continuum schemes based on domain decomposition, open molecular dynamics, fast particle insertion in dense liquids (USHER), and Adaptive Resolution Schemes. Mesoscopic scale modeling include fluctuating hydrodynamics, open boundaries for fluctuating systems and particle hydrodynamics in the Eulerian-Lagrangian mixed approach. He has also worked in theoretical aspects of coarse-graining including dynamic information and fluid dynamic instabilities (natural convection). Applied studies cover polymer dynamics, colloid hydrodynamics, capillary waves and heat and mass transfer. For more information visit his [|web page]

Colin Denniston
is an associate professor in the Department of Applied Mathematics and the University of Western Ontario, in London, Ontario, Canada. His interests are in soft condensed matter physics, and current systems being studied are colloids in liquid crystals, confined polymer dynamics, and various effects of at interfaces. He has used and developed lattice Boltzmann (LB) methods, coupled MD-LB methods, fluctuating hydrodynamics methods, and methods for mapping DFT results to MD potentials.

Markus Deserno
is professor in the Department of Physics at Carnegie Mellon University, part of the Biological Physics Initiative. He is interested in theoretical and computational biological physics and soft condensed matter physics, especially as applied to membranes and proteins. Examples include membrane elasticity, surface mediated interactions, membrane proteins, and viral capsid elasticity. Methodologically he uses coarse grained molecular dynamics simulations at different levels of resolution, differential geometry, and statistical field theory. More details can be found on his research page.

Davide Donadio
is the leader of the Max Planck Research Group for [|Nanostructures and tansport], at MPIP in Mainz. His expertise lies in theoretical and computational studies of assembly processes, nucleation and crystallization, and transport of thermal energy at the nanoscale. The research activity is carried out by means of atomistic simulations, mostly, but not only, based on molecular dynamics. Molecular interactions are modeled by empirical forcefields or by computing first principle potential energy surfaces within the framework of density functional theory.

Burkhard Duenweg
is a senior staff scientist at the Theory Group of the Max Planck Institute for Polymer Research, Mainz. He is also adjunct professor for theoretical physics at the Physics Department of Mainz University and guest professor at the Department of Chemical Engineering, Monash University, Melbourne, as well as an Associate Editor of Physical Review E (polymer physics, computational physics). His research is targeted at the dynamics of soft matter at the mesoscopic scale (where macroscopic continuum theory is partly applicable, but thermal fluctuations need usually be taken into account). Systems under investigation are polymer solutions, charge-stabilized colloidal dispersions, and multiphase flows. Methods that are used, investigated, and developed further, are lattice Boltzmann, finite-difference schemes, Molecular Dynamics, and combinations thereof.

Aleksandar Donev
is an assistant professor of Mathematics at the [|Courant Institute of Mathematical Sciences], part of [|New York University]. His expertise is in the areas of applied and computational mathematics, computational materials science, and computational physics. His present focus is on fluid dynamics at small scales, and in particular, continuum, particle and hybrid numerical methods for fluctuating hydrodynamics. More details can be found at [|http://cims.nyu.edu/~donev]

Pep Español
is Professor at the Departmento de Física Fundamental at the Universidad Nacional de Educación a Distancia (UNED) in Madrid. He is interested in fundamental aspects of the theory of coarse-graining and, in particular, in the connection between discretization of field theories (elasticity, hydrodynamics) with the process of coarse-graining through projection operators.

Glenn Fredrickson
is a professor in the Department of Chemical Engineering and Department of Materials at UC Santa Barbara. He is interested in computational field theory of a broad range of self-assembling polymer and complex fluid systems. Recent work has developed stochastic integration techniques for sampling complex-valued statistical field theories, free energy methods for field-theoretic simulations, and numerical renormalization group theory. Applications include problems in directed self-assembly of block copolymers, supramolecular polymer assemblies, and polyelectrolyte complexation. More details can be found at his [|research page].

Ting Ge
is a graduate student in the Department of Physics and Astronomy at the Johns Hopkins University. His research interest is in the field of soft condensed matter physics, especially polymer physics. He is doing research in Prof. Mark O. Robbins’ group. Recent projects have been focused on understanding polymer mechanics through molecular simulations. In particular, large deformation and mechanical failure of glassy bulk polymers and polymer-polymer interfaces are studied.

Mike Graham
is a professor in the Department of Chemical and Biological Engineering at the University of Wisconsin-Madison. He is interested in the fluid dynamics of complex and multiphase fluids. Current activities include studies of the flow of suspensions of cells or vesicles, the swimming of microorganisms at both the levels of individuals and populations and the dynamics of complex fluids in turbulent flows. More details can be found [|here].

Alexander Grosberg
is a professor in the Department of Physics and [|Center] for Soft Matter research at New York University. His research specialty is theoretical physics of polymers, soft matter, and biopolymers.

Peter Gumbsch
is professor for Mechanics of Materials in the [|Institute of Applied Materials IAM] at [|Karlsruhe Institute of Technology KIT] and head of the [|Fraunhofer Institute for Mechanics of Materials IWM] in Freiburg, Germany. His research activities focus on modeling and simulation of strong solids using multiscale modelling approaches. His activities cover atomistic simulation but focus more on mesoscopic modeling of materials microstructure and the incorporation of microstructural characteristics in macroscopic materials descriptions. Central research topics are deformation, fracture and tribology. More details can be found [|here].

Christian Holm
is the director of the [|Institut for Computational Physics] at the [|University of Stuttgart] [|,] He is interested in the study of complex charged soft matter by means of computer simulations, and the development of simple theoretical models to describe them. Examples include the electrophoretic behavior of DNA through nanopores, force field development for Ionic Liquids, or the strcutural and elastic behavior magnetic gels. We are also maintaining the [|ESPResSo] package. More details can be found on my [|research page].

Christoph Junghans
is a PostDoc in the [|Theory Division] at [|Los Alamos National Laboratory]. His research interests are development and implementation of coarse-graining algorithm as well as methods to accelerate molecular dynamics simulations by massive parallelization. He is one of the core developers of the [|VOTCA] coarse-graining package.

Mikko Karttunen
is a professor in the [|Department of Chemistry] at [|University of Waterloo]. His research interests are in the fields of biological and soft matter physics, in particular lipids and proteins. His current multiscale interests are in coarse-graining of lipid systems and in phase-field based methods. More information is available at this [|research group's home page] including [|simulation parameters, configurations and software].

Evgeniy Khain
is a faculty member of the Department of Physics at Oakland University. His interests lie in the interdisciplinary area of non-equilibrium statistical and nonlinear physics, from complex biological systems to driven granular media. Biological multicellular systems are an exciting example of stochastic non-equilibrium systems, which exhibit fascinating nonlinear phenomena. His objective is to identify the basic physical mechanisms which govern complex biological processes. Specifically, he is modeling the collective behavior of motile and adhesive brain tumor cells. For more information visit his web page

Peter Kramer
is an associate professor in the [|Department of Mathematical Sciences] at [|Rensselaer Polytechnic Institute]. He is primarily interested in the stochastic modeling of biological dynamics at the molecular to cellular scale, including molecular motors, neurons, and swimming microorganisms. A new investigation involves the statistical description of polymers (i.e., DNA) which are actively operated on by biomolecular ``motors," (i.e. topoisomerase). He is also in the early stages of a collaboration regarding a multiscale simulation method for complex fluids, with particular focus on statistical representation and assessment issues. More information can be found on his [|research page**.**]

Kurt Kremer
is head of the Theory Group of the Max Planck Institute for Polymer Research, Mainz. He is mostly interested in the physics and physical chemistry of soft matter, in particular macromolecules. For that he is employing and developing a variety of simulation methods with a special focus on scale bridging and adaptive resolution simulations. Systems studied range from simple bead spring models to investigate generic static an dynamic properties of polymers to chemically specific models relevant in biophysics or organic electronics.

Gary Leal
is a professor in the Department of Chemical Engineering, with courtesy appointments also in the Department of Materials and Mechanical Engineering at UC Santa Barbara. His research interests are generally in the area of complex fluids, and specifically in microscale understanding of the rheology of these fluids, and associated fluid mechanics problems, including suspensions, polymeric liquids, vesicles, immiscible blends etc. Current multiscale interests are focused on hybrid flow problems requiring spatially localized molecular resolution in a macroscale domain. More details can be found at []

Claire Loison
is Research Fellow in the Centre National de La Recherche Scientifique in the[| Laboratoire de Spectrométrie Ionique et Moléculaire], in the Physics Department of Lyon University. Her research interests focus on computational chemistry applied to calculate structural and optical properties of biomimetic materials (lipids, peptides, saccharides, and artificial probes embedded in biological materials).

**Ard Louis**
is a Reader in the Rudolf Peierls Centre for Theoretical Physics at the University of Oxford. Recent research projects in [|his group] include coarse-grained models of DNA, the evolution of self-assembling structures, the role of genotype-phenotype maps in evolutionary dynamics and the interplay of hydrodynamics and Brownian motion on aggregating colloids. He has a longstanding interest in general theories of coarse-graining.

Mitchell Luskin
is a professor in the School of Mathematics at the University of Minnesota. His research interests are the development, analysis, and benchmarking of computational methods for materials whose properties and performance are dependent on microstructure, defects, and multiple space and time scales --- viscoelastic fluids, liquid crystals, and crystalline solids. More details can be found at [|www.math.umn.edu/~luskin/]

Alexander Lyubartsev
is a professor in the Department of Materials and Environmental Chemistry at Stockholm University. His research interests are mainly in the area of development of methodology of molecular simulations, particularly expanded ensemble method for free energy calculations and various methodologies of mulitiscale modeling. Applications include various biomolecular systems such as DNA and lipid membranes.

Siewert-Jan Marrink
is head of the Molecular Dynamics group at the University of Groningen, the Netherlands. He mainly works on development of coarse-grained force fields, such as the [|Martini model] for biomolecular simulations, and on combining coarse-grained and all-atom models. Applications are mainly aimed at studying cellular processes with an emphasis on membranes. Examples include liposome fusion, peptide mediated membrane remodeling, lipid rafts, and complex formation of membrane proteins.

Ron Miller
is a professor of Mechanical and Aerospace Engineering at Carleton University in Ottawa, Canada. He does multiscale, molecular dynamics and DFT calculations to study (mainly) crystalline solids and (occasionally) alkanes. He is one of the original developers of the quasicontinuum and the CADD (coupled atomistic and discrete dislocation) multiscale models, and he still works on these topics. He is part of the openKIM.org project, which aims to make a standard API to link any interatomic potential (or force field) to any MD code, and also to allow rapid, quantitative assessment of the transferability of interatomic potentials. Additional information can be found here and here.

Sorin Mitran
is an associate professor in the [|Department of Mathematics] at [|University of North Carolina]. He is primarily interested in multiscale computational methods with application to polymeric flow, solid fracture, heterogeneous media. A particular interest is the use of information theory and variational formulations of stochastic phenomena to construct numerical algorithms for non-equilibrium phenomena. More details at [|research page] and [|publications page]

Marcus Müller
is professor at the [|Institut für Theoretische Physik] of the [|Georg-August Universität],Göttingen, Germany. His research interests focus on computational soft matter and biophysics. Using computer simulation and numerical self-consistent field theory he studied the phase and interface behavior of polymer blends and binary brushes, the directed assembly of block copolymers, and collective phenomena in lipid membranes (e.g., fusion). He is also interested in algorithmic developments (e.g., methods to compute free energies). For details see his [|research page]

Will Noid
is an assistant professor of chemistry at Penn State University. He is interested in many fundamental aspects of multiscale modeling, including the thermodynamic properties and transferability of "bottom-up" coarse-grained models, as well as in understanding the similarities and differences between various coarse-graining approaches. More generally, he is interested in the relationships between equilibrium fluctuations and molecular interactions, as well as various other problems in statistical mechanics. Additional information can be found at his group page.

Lars Pastewka
is a post-doctoral fellow in the [|Department of Physics and Astronomy] at [|Johns Hopkins University]. His research includes contact mechanics, friction, fracture, and electrochemistry including the development of techniques to tackle these problems on different scales. A current list of publications can be found [|here].

Christine Peter
is head of the Biomolecular Simulation group within the Theory Group of the Max Planck Institute for Polymer Research, Mainz. Her research interests are in the field of simulation of biomolecular systems and biological and biomimetic materials on multiple levels of resolution. She is currently developing CG models to study structure formation processes in these biosystems which are built up systematically from an all atom resolution level.

Raffaello Potestio
is a PostDoc in the Max Planck Institute for Polymer Research in Mainz. His main research area is the development and application of multi-scale methods to simulate soft matter systems at different resolution levels (e.g. atomistic and coarse-grained) and the theoretical foundations of coarse-grained approaches. Side interest topics are coarse-grained models of structure and dynamics of biomolecules and the properties of knotted proteins. More detailed informations can be found here.

Matej Praprotnik
is a Senior Research Associate at the National Institute of Chemistry, Ljubljana, Slovenia and Assistant Professor of Physics at the Faculty of Mathematics and Physics, University of Ljubljana. His research is focused on computer simulation of soft matter and molecular liquids. The focus is both on developing new multiscale simulation techniques and their application to realistic systems. For details please visit his research page.

Mark Robbins
is a Professor in the Department of Physics and Astronomyat Johns Hopkins University. His research topics include techniques for atomistic/continuum coupling, phase field model construction from atomistic information, and theories of macroscopic friction, adhesion, deformation, etc. that are based on atomistic processes.

Michael Rubinstein
is John P. Barker Professor at the Department of Chemistry and Curriculum in Applied Science and Engineering at University of North Carolina, His interests include Soft Matter and Polymer Physics and more recently Biological Physics. Details about current research project can be found at group web page []

M. Scott Shell
is an Assistant Professor in the [|Department of Chemical Engineering at UC Santa Barbara]. His [|research interests] include: (1) peptide folding and self-assembly into novel designer materials, (2) water-mediated and hydrophobic interactions, and (3) multiscale simulation techniques. In particular, his group has worked on the so-called [|relative entropy theory], an informatics approach to systematic coarse-graining, where the relative entropy is a phase space functional that offers a kind of universal scoring function for the "bits" of information lost during model reduction.

Rastko Sknepnek
is a Research Associate in the [|Department of Materials Science and Engineering] at Northwestern University. His [|research] focuses on understanding processes in soft materials. In particular, he is interested in (1) the shape selection and pattern formation in multi-components solid and liquid membranes and (2) guided- and self-assembly of nanocomposite materials (e.g. DNA guided assembly of nanoparticles). In addition, he is also involved in the development of new simulation techniques and their implementation on specialized, high performance hardware, like modern graphics cards (GPU programming).

Mark Stevens
is a staff member at [|Sandia National Laboratories] and at the [|Center for Integrated Nanosciences]. His interests include charged soft matter, lipid bilayers, assembly of microtubules, adhesion, polymers and nanoparticles. He was an orignal developer of the [|LAMMPS] molecular dynamics code and is particularly interested in the development of coarse-grained methods and models.

Walter Thiel
is head of the Theory Department at the Max-Planck-Institut für Kohlenforschung, Mülheim. His research interests are in the field of quantum chemistry and cover method development as well as applications. His group develops semiempirical quantum chemical methods and hybrid quantum mechanics / molecular mechanics (QM/MM) treatments for large molecules. Applications concern highly accurate ab initio calculations on the spectroscopy of small molecules, density functional studies on transition-metal catalysis, excited-state dynamics simulations of large organic chromophores, and QM/MM investigations of biocatalysis by enzymes.