Home » Winter School in Multiscale Modeling 2014

Winter School in Multiscale Modeling

December 1-12, 2014, KTH Stockholm

 

Topics

Lynn Kamerlin

  • Introduction to valence bond theory
  • The empirical valence bond approach: Theoretical and practical aspects
  • Improving the accuracy of EVB potential energy surfaces: The paradynamics approach
  • EVB simulations of (bio)chemical reactivity

Siewert-Jan Marrink

  • Coarse-Grain Molecular Dynamics Simulations
  • The Martini Force Field
  • Multiscale Modelling

Frank Neese

  • Analytical and numerical methods for correlated methods
  • Introduction to correlation theory
  • Single reference methods
  • Multireference methods (MRPT, MRCI, MRCC) and comments on programming and implementation

Jaremy Harvey

  • Hybrid QM/MM methods, and other techniques for large systems, compared.
  • The QM/MM Hamiltonian: QM, MM and interfacial terms.
  • Static and dynamical techniques with QM/MM.
  • Opportunities and challenges for QM/MM approaches, including some examples.

Teachers

Jeremy Harvey

multiscale_harvey Jeremy Harvey was born in the UK, but moved to Belgium with his family at a
young age. He studied Chemistry at the Universite Catholique de Louvain, where
he also completed his PhD in mechanistic organic chemistry with Heinz Viehe in
1995. During postdoctoral periods with Helmut Schwarz (TU Berlin, 1995-97) and
Benny Gerber (Hebrew University Jerusalem, 1997-98) he moved from experimental
chemistry to computational chemistry, and this has been the focus of his
independent research career. For many years, he worked at the University of
Bristol (1999-2014) as Lecturer, Reader then Professor. Since October 2014, he
is a Professor at KU Leuven in Belgium. His interests are in using electronic
structure theory methods to understand how chemical reactions happen, with
particular areas of interest being bioinorganic and organometallic catalysis.

Lynn Kamerlin

multiscale_kamerlin Lynn Kamerlin is a computational structural biologist at the Department of Cell
and Molecular Biology at Uppsala University. Research in her group focuses on
the use of a range of computational approaches to understand the chemical basis
for complex biological problems. Her particular interests lie on studying
catalytic promiscuity and the evolution of protein function. In this Winter
School, she will teach about the theory behind the empirical valence bond
approach, with examples of practical applications.

Siewert-Jan Marrink

multiscale_marrink Siewert-Jan Marrink is head of the Molecular Dynamics group at the University
of Groningen, The Netherlands. He is interested in the development and
application of computational modeling tools to study a large variety of
(bio)molecular processes, and is the main developer of the popular coorse-grain
Martini force field. Current research interests include modeling of
multicomponent lipid-protein systems to understand the lateral organization of
cellular membranes, simulation of supramolecular self-assembly for rational
design of nanomaterials, and development of advanced coarse-grain and
multiscale simulation methods.

Frank Neese

multiscale_neese Frank Neese received both his Diploma (Biology – 1993) and Ph.D. (Dr. rer.
Nat. – 1997) working with Prof. P. Kroneck at the University of Konstanz. He
performed Postdoctoral work at Stanford University with Prof. E. I. Solomon
from 1997 to 1999, then returned to Konstanz where he completed his
Habilitation in 2001. He joined the Max Planck Institute (MPI) for Bioinorganic
Chemistry in 2001 as a group leader, where he directed a research group until
accepting the position of Chair of Theoretical Chemistry at the University of
Bonn in 2006. In 2008, Neese returned part time to the MPI as one of its rare
“Max Planck Fellows” within the Department of Inorganic Chemistry. In 2011, he
became Director of the MPI for Chemical Energy Conversion where he heads the
department of Molecular Theory and Spectroscopy. In 2005, Prof. Neese received
the Hellmann Award of the German Theoretical Chemical Society for the
Development and Application of new Theoretical Methods and subsequently the
Klung-Wilhelmy Weberbank award in 2008 and the Gottfried Wilhelm Leibniz Award
of the German Science foundation in 2010. He is Associate Editor (since 2012)
of the journal PhysChemChemPhys; and is a Member of the International Academy
of Quantum Molecular Sciences (IAQMS, since 2012). In 2013, he was inducted
into the Leopoldina (German National Academy of Sciences). Prof. Neese is the
author of more than 360 scientific articles in journals of chemistry,
biochemistry and physics. His work focuses on the theory of magnetic
spectroscopies (electron paramagnetic resonance, magnetic circular dichroism)
and their experimental and theoretical application, local pair natural orbital
correlation theories, spectroscopy oriented configuration interaction,
electronic and geometric structure and reactivity of transition metal complexes
and metalloenzymes. He is lead author of the ORCA program.

 

Schedule

Lectures: red, exercises: blue, LK: Lynn Kamerlin, FN: Frank Neese, JH: Jeremy Harvey, SJM: Siewert-Jan Marrink.

Dec 1 Dec 2 Dec 3 Dec 4 Dec 5
09:00 – 10:00 LK FN FN FN FN
10:00 – 11:00 LK FN LK LK LK
11:00 – 12:00 LK LK LK LK LK
14:00 – 15:00 LK FN LK FN FN
15:00 – 16:00 FN FN LK FN FN

 

Dec 8 Dec 9 Dec 10 Dec 11 Dec 12
09:00 – 10:00 JH  JH  JH  JH JH
10:00 – 11:00 JH SJM SJM SJM SJM
11:00 – 12:00 JH SJM SJM SJM SJM
14:00 – 15:00 JH SJM JH SJM JH
15:00 – 16:00 JH SJM JH SJM JH

 

Registration

The registration will close November 15, 2014.

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Notes to the organizers

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Contact/questions

Nina Bauer (nbauer at kth dot se)