The covalent modification of proteins with polymers is a well-established method for
improving the pharmacokinetic properties of therapeutically valuable biologics. The …

Molecular dynamics simulations play an increasingly important role in the rational design of
(nano)-materials and in the study of biomacromolecules. However, generating input files …

Three-dimensional atomic-level models of polymers are the starting points for physics-based
simulation studies. A capability to generate reasonable initial structural models is highly …

Nature has only provided us with a limited number of biobased and biodegradable building
blocks. Therefore, the fine-tuning of the sustainable polymer properties is expected to be …

Changes in protein stability due to side-chain mutations are evaluated by alchemical free-
energy calculations based on classical molecular dynamics (MD) simulations in explicit …

An automatic method is introduced to generate the initial configuration and input file from
SMILES for multiscale molecular dynamics (MD) simulation of cross-linked polymer reaction …

Abstract Angiotensin-(1-7) re-balance the Renin-Angiotensin system affected during several
pathologies, including the new COVID-19; cardiovascular diseases; and cancer. However …

Peptide dendrimers are a type of branched, symmetric, and topologically well-defined
molecule that have already been used as delivery systems for nucleic acid transfection …

Molecular modeling and simulations are essential tools in polymer science and engineering,
enabling researchers to predict and understand the properties of macromolecules, including …

In this chapter, we discuss the use of the computational technique of molecular dynamics
(MD) simulation as a design tool for the development of polymers as a means to enhance …