MVsim is a toolset for quantifying and designing multivalent interactions - Nature Communications

Technology that simulates complex molecular interactions could lead to better treatments for cancer and COVID-19 UMNews NatureComms

can more easily provide mechanistic insights into the relationship between S protein sequence and its structural dynamics. For example, with meaningful parameterization,could aid in mechanistically parsing the multiple virulence-enhancing features that comprise most VOCs and to quantify the consequences of a mutational profile that simultaneously alters the RBD ensemble, enhances the kinetics of ACE2 binding, and reduces the potency of a neutralizing therapeutic.

To take advantage of this fact, however, requires knowing a priori the composition of this subset of the configurational network. This could be accomplished, for example, by incorporating additional rules in the rule-based modeling routine to allow for sparse matrix sampling of the configurational microstate network and probability density functions to significantly decrease the computational time.

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