We present a novel simulation tool to study fluid mixtures that are simultaneously chemically reacting and adsorbing within a molecularly porous material. The method is a combinat...
Function is a dynamic property closely related to the conformational mechanisms of the protein structure in its physiological environment. Efficient methods and tools for predicti...
Xiong Liu, Hassan A. Karimi, Lee-Wei Yang, Ivet Ba...
A suite of scalable atomistic simulation programs has been developed for materials research based on space-time multiresolution algorithms. Design and analysis of parallel algorit...
Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta, ...
— SPICE aims to understand the vital process of translocation of biomolecules across protein pores by computing the free energy profile of the translocating biomolecule along th...
— Biomolecular simulations play a key role in the study of complex biological processes at microscopic levels in which macromolecules such as proteins are involved. The simulatio...
Yudong Sun, Steve McKeever, Kia Balali-Mood, Mark ...