Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

Increasing evidence suggests that mechanical load on the αβ T cell receptor (TCR) is crucial for recognizing the antigenic peptide-loaded major histocompatibility complex (pMHC) molecule. Our recent ...

At the request of the Pittsburgh Supercomputing Center (PSC) and D.E. Shaw Research (DESRES), the National Academies of Sciences, Engineering, and Medicine will appoint a fifteenth committee of ...

We aim to understand how atomic details regulate structure, dynamics and function of biomolecules. We use mainly classical molecular dynamics (MD) simulations together with solid and solution state ...

Currently employed computational methods to simulate materials and their mechanical behavior are based on molecular dynamics (MD) with atomistic ... in molecular simulations of materials under ...

(Nanowerk Spotlight) Extensive work and advancements in blooming field of RNA nanotechnology continuously introduce new design and characterization principles for self-assembling nucleic acid ...

This current and comprehensive book provides an updated treatment of molecular gas dynamics topics for aerospace engineers ... All of these theoretical ideas are used to explain the direct simulation ...

"Our research used a technique called coarse-grained molecular dynamics (CG-MD) to simulate and visualize ... conditions impact particle formation. Simulations were supported by wet lab ...

"This study highlights CG-MD's value in predicting and explaining ... Steinegger et al, Molecular Dynamics Simulations Elucidate the Molecular Organization of Poly(beta-amino ester) Based ...