Background and activities
Area of work
I work in the section for Applied Theoretical Chemistry in the group of Titus van der Erp. Our topic is Computer simulations of Complex Systems. We aim to develop and implement new computational methods for expanding the accessible time- and system scales of computer simulations. We are currently developing PyRETIS - a Python library for performing rare event simulations of complex systems.
My background is in computational chemistry and non-equilibrium thermodynamics:
Scientific, academic and artistic work
Displaying a selection of activities. See all publications in the database
- (2016) Note: A new truncation correction for the configurational temperature extends its applicability to interaction potentials with a discontinuous force. Journal of Chemical Physics. vol. 144.
- (2016) Analyzing Complex Reaction Mechanisms Using Path Sampling. Journal of Chemical Theory and Computation. vol. 12 (11).
- (2016) Coherent description of transport across the water interface: From nanodroplets to climate models. Physical review. E. vol. 39.
- (2015) Michaelis-Menten kinetics under non-isothermal conditions. Physical Chemistry, Chemical Physics - PCCP. vol. 17 (2).
- (2015) Gluing Potential Energy Surfaces with Rare Event Simulations. Journal of Chemical Theory and Computation. vol. 11 (6).
- (2015) Finite-size and truncation effects for microscopic expressions for the temperature at equilibrium and nonequilibrium. Journal of Chemical Physics. vol. 143 (11).
- (2013) Enhancement of the Thermal. Polarization of Water via Heat Flux and Dipole Moment Dynamic Correlations. Journal of Physical Chemistry B. vol. 117 (47).
- (2013) Active transport of the Ca2+-pump: introduction of the temperature difference as a driving force. European Biophysics Journal. vol. 42.
- (2013) Describing transport across complex biological interfaces. The European Physical Journal Special Topics. vol. 222 (1).
- (2012) Kinetic and mesoscopic non-equilibrium description of the Ca2+ pump: A comparison. European Biophysics Journal. vol. 41 (5).
- (2012) On the Thermodynamic Efficiency of Ca2+-ATPase Molecular Machines. Biophysical Journal. vol. 103 (6).
- (2012) Molecular dynamics simulations of the Ca2+-pump: A structural analysis. Physical Chemistry, Chemical Physics - PCCP. vol. 14 (10).
- (2012) Nonequilibrium molecular dynamics simulations of the thermal conductivity of water: A systematic investigation of the SPC/E and TIP4P/2005 models. Journal of Chemical Physics. vol. 137 (7).
- (2011) Molecular dynamics simulations of the molecular calcium pump. META.
- (2010) Heat transfer in protein-water interfaces. Physical Chemistry, Chemical Physics - PCCP. vol. 12 (7).
- (2009) Heat transfer in soft nanoscale interfaces: the influence of interface curvature. Soft Matter. vol. 5 (12).
- (2008) Water polarization under thermal gradients. Physical Review Letters. vol. 101.
- (2012) Energy dissipation in biomolecular machines. 2012. ISBN 978-82-471-3765-9. Doktoravhandlinger ved NTNU (231).