In this paper we introduce a fully flexible coarse-grained model of immunoglobulin G (IgG) antibodies parametrized directly on cryo-EM data and simulate the binding dynamics of many IgGs to antigens adsorbed on a surface at increasing densities. Moreover, ...
The electronic structure of two-dimensional (2D) semiconductors can be significantly altered by screening effects, either from free charge carriers in the material or by environmental screening from the surrounding medium. The physical properties of 2D sem ...
Cyclic peptides binding to targets of interest can be generated efficiently with powerful in vitro display techniques, such as phage display or mRNA display. The cyclic peptide libraries screened with these methods are generated by altering in a combinator ...
For efficient inherently safe design, awareness of all available options at the appropriate decision-making moment is key. Simulations offer both timely availability and large screening possibilities. Therefore computer-aided product design gained in popul ...
In this short review, some recent advances are discussed in the development of computational techniques to perform large-scale screening of materials for energy-related applications. We focus on carbon capture and methane storage in different classes of na ...
The present invention relates to precursor molecules for the synthesis of D-luciferin, or blocked D-luciferin and derivatives thereof, which are functionalized in different positions. Further, the use of functionalized precursor molecules for the synthesis ...
