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 …
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 …
V Abetz, K Kremer, M Müller… - … Chemistry and Physics, 2019 - Wiley Online Library
This article aims to stimulate research on non‐equilibrium macromolecular systems, as nowadays a large toolbox to synthesize tailored macromolecules is available. A large variety …
S Morsbach, G Gonella, V Mailänder… - Angewandte Chemie …, 2018 - Wiley Online Library
Once materials come into contact with a biological fluid containing proteins, proteins are generally—whether desired or not—attracted by the material's surface and adsorb onto it …
R Fiorentini, T Tarenzi, R Potestio - Journal of Chemical …, 2023 - ACS Publications
In recent years, a few multiple-resolution modeling strategies have been proposed, in which functionally relevant parts of a biomolecule are described with atomistic resolution, with the …
Molecular dynamics (MD) has become one of the most powerful tools of investigation in soft matter. Despite such success, simulations of large molecular environments are mostly run …
D Lu, D Luo, Y Zhang, B Wang - Journal of Chemical Theory and …, 2024 - ACS Publications
Molecular docking remains an indispensable tool in computational biology and structure- based drug discovery. However, the correct prediction of binding poses remains a major …
The composition and electrolyte concentration of the aqueous bathing environment have important consequences for many biological processes and can profoundly affect the …