Steven O. Nielsen

Probing membrane insertion activity of antimicrobial polymers via coarsegrain molecular dynamics (2008)

Carlos F. Lopez, Steven O. Nielsen, Goundla Srinivas, William F. Degrado, Michael L. Klein

Abstract: Knowledge of the mechanism of action of antimicrobial agents is crucial for the development of new compounds to combat microbial pathogens. To this end, computational studies on the...

Unfolding a Linker between Helical Repeats (2008)

Vanessa Ortiz, Steven O. Nielsen, Michael L. Klein, Dennis E. Discher

Multi-domain proteins prove to be a dominant fraction of the proteome, 1 but the physical roles of linkers between domains as domain separators and/or connectors are not always clear. Multirepeat

Dissipative particle dynamics simulations of polymersomes (2008)

Vanessa Ortiz, Steven O. Nielsen, Dennis E. Discher, Michael L. Klein, Reinhard Lipowsky, Julian Shillcock

Self-Assembling Cyclic Peptides: Molecular Dynamics Studies of Dimers in Polar and Nonpolar Solvents † (2008)

Ekta Khurana, Steven O. Nielsen, Bernd Ensing, Michael L. Klein

The self-assembly of cyclic D,L-R-peptides into hollow nanotubes is a crucial mechanistic step in their application as antibacterial and drug-delivery agents. To understand this process, molecular...

HIGHLIGHT Computer Simulation of Aqueous Block Copolymer Assemblies: Length Scales and Methods (2006)

Vanessa Ortiz, Steven O. Nielsen, Michael L. Klein, Dennis E. Discher, Vanessa Ortiz, Steven O. Nielsen, ...

ABSTRACT: Atomistic, coarsegrain, and mesoscopic computer simulation methods applied recently to the study of block copolymer assemblies in solution are reviewed. At the atomic level, particle-based...

Gemini Surfactants at the Air/Water Interface: A Fully Atomistic Molecular Dynamics Study † (2006)

Ekta Khurana, Steven O. Nielsen, Michael L. Klein

Gemini surfactants typically consist of two single-chain surfactants chemically linked by a spacer molecule. We report herein the results of fully atomistic molecular dynamics (MD) simulations of a...

Energy Conservation in Adaptive Hybrid Atomistic/ Coarse-Grain Molecular Dynamics (2006)

Bernd Ensing, Steven O. Nielsen, Preston B. Moore, Michael L. Klein, Michele Parrinello

Abstract: Multiscale computer simulation algorithms are required to describe complex molecular systems with events occurring over a range of time and length scales. True multiscale simulations must...