S Dhamankar, MA Webb - Journal of Polymer Science, 2021 - Wiley Online Library
Coarse‐grained (CG) modeling is an invaluable tool for the study of polymers and other soft matter systems due to the span of spatiotemporal scales that typify their physics and …
Molecular modeling and simulations are invaluable tools for the polymer science and engineering community. These computational approaches enable predictions and provide …
In bionanotechnology, the field of creating functional materials consisting of bio-inspired molecules, the function and shape of a nanostructure only appear through the assembly of …
The ever increasing computer power, together with the improved accuracy of atomistic force fields, enables researchers to investigate biological systems at the molecular level with …
Typical experimental setups for molecular systems must deal with a certain coupling to the external environment, that is, the system is open and exchanges mass, momentum, and …
We provide an overview of the Adaptive Resolution Simulation method (AdResS) based on discussing its basic principles and presenting its current numerical and theoretical …
HV Guzman, N Tretyakov, H Kobayashi… - Computer Physics …, 2019 - Elsevier
Molecular simulation is a scientific tool used in many fields including material science and biology. This requires constant development and enhancement of algorithms within …
We present a multiscale simulation of a DNA molecule in 1 M NaCl salt solution environment, employing the adaptive resolution simulation approach that allows the solvent …
Understanding aqueous interfaces at the molecular level is not only fundamentally important, but also highly relevant for a variety of disciplines. For instance, electrode–water …