... containing G/T mismatch. DNA bending Muts protein mutations hotspots–coldspots free energy calculations Mutations in DNA are responsible for various inherited disorders and cancer, but they are also crucial for evolution. Here we focus on elastic properties of DNA sequences with hereditary mutations...

... complex to explicitly incorporate backbone motion in our interface design efforts. Finally, we explore the stability of all complexes that emerge from this effort through a series of extensive explicit-solvent MD simulations and free energy calculations that consisted of assessing the contributions from...

... of viral attachment to the solid surfaces will permit to successfully disinfect these surfaces and to establish a better surveillance programme for control of viral food‐borne illnesses. agri‐food contact surfaces contact angles free energy calculations hepatitis A virus viral attachment In nearly 50...

...Ying-Chieh Sun; David L. Veenstra; Peter A. Kollman barnase free energy calculations protein stability ¹To whom correspondence should be addressed © Oxford University Press 1996 Abstract Free energy calculations were carried out to determine the relative unfolding free energy...

... by an in-depth discussion on various methods for free energy calculations, including endpoint and alchemical methods. A detailed evaluation of equilibrium and non-equilibrium relative and absolute binding free energies is provided, along with recommendations for optimizing the performance of these methods...

... formulation of MD, highlighting the importance of ergodic theory, kinetic theory, and unstable periodic orbits, concepts which are largely unknown to current practitioners within the domain. It discussed ensemble-based simulations, free energy calculations and the study of polymer nanocomposites using multi...