Design of surface nanostructures for chirality sensing based on quartz crystal microbalance

• Yinglin Ma,
• Xiangyun Xiao and
• Qingmin Ji

Beilstein J. Nanotechnol. 2022, 13, 1201–1219, doi:10.3762/bjnano.13.100

• . Molecular simulation results indicated that the isomer discrimination is mainly due to the access of the isomers to different adsorption sites in the MOFs, which are sterically controlled by the rigid crystalline framework. Based on the same detection mode, the QCM-based sensor array coated with six

Reducing molecular simulation time for AFM images based on super-resolution methods

• Zhipeng Dou,
• Jianqiang Qian,
• Yingzi Li,
• Rui Lin,
• Jianhai Wang,
• Peng Cheng and
• Zeyu Xu

Beilstein J. Nanotechnol. 2021, 12, 775–785, doi:10.3762/bjnano.12.61

• resolution. Theoretical investigations are getting highly important for the interpretation of AFM images. Researchers have used molecular simulation to examine the AFM imaging mechanism. With a recent flurry of researches applying machine learning to AFM, AFM images obtained from molecular simulation have

• also been used as training data. However, the simulation is incredibly time consuming. In this paper, we apply super-resolution methods, including compressed sensing and deep learning methods, to reconstruct simulated images and to reduce simulation time. Several molecular simulation energy maps under

• relations [13][14][15]. The interpretation of AFM images, however, is often complicated. Theoretical investigations are getting highly important for the analysis of AFM images. Molecular simulation is a useful tool to study atomic-scale interactions. It has been used to examine the AFM imaging mechanism

Mechanical and thermodynamic properties of Aβ₄₂, Aβ₄₀, and α-synuclein fibrils: a coarse-grained method to complement experimental studies

• Adolfo B. Poma,
• Horacio V. Guzman,
• Mai Suan Li and
• Panagiotis E. Theodorakis

Beilstein J. Nanotechnol. 2019, 10, 500–513, doi:10.3762/bjnano.10.51

• experimental observations. Keywords: β-amyloid; atomic force microscopy, mechanical deformation; molecular simulation; proteins; α-synuclein; Introduction All-atom molecular dynamics (MD) simulations have been employed to study the physical and chemical behaviour of the fundamental biomolecules of life (e.g

Multifunctional layered magnetic composites

• Maria Siglreitmeier,
• Baohu Wu,
• Tina Kollmann,
• Martin Neubauer,
• Gergely Nagy,
• Dietmar Schwahn,
• Vitaliy Pipich,
• Damien Faivre,
• Dirk Zahn,
• Andreas Fery and
• Helmut Cölfen

Beilstein J. Nanotechnol. 2015, 6, 134–148, doi:10.3762/bjnano.6.13

• , we performed molecular simulation studies of FeII(OH)2 and FeIII(OH)3 motif association to two sets of biomolecular matrices. To allow direct comparison to our previous study on collagen-based composites [34][43], the association of an iron hydroxide ion cluster to collagen (mimicked by a triple

• (MPMS). For measurements, dried samples were introduced into gelatin capsules and magnetization loop measurements at 2 K and 293 K were performed. Simulation studies Molecular Simulation: as described in [34] a series of FeIII(OH)x(OH2)4−x and FeII(OH)y(OH2)6−y clusters were pre-modeled from ab-initio

Self-organizing bioinspired oligothiophene–oligopeptide hybrids

• Alexey K. Shaytan,
• Eva-Kathrin Schillinger,
• Elena Mena-Osteritz,
• Sylvia Schmid,
• Pavel G. Khalatur,
• Peter Bäuerle and
• Alexei R. Khokhlov

Beilstein J. Nanotechnol. 2011, 2, 525–544, doi:10.3762/bjnano.2.57

• nanoscale and its connection to the morphology remains elusive. The molecular simulation methods in this respect become an attractive tool to supplement and interpret the experimental data, because they can fill in the missing gaps in the understanding of the relationship between the structural arrangement