SRVs improve MSMs for Trp-cage miniprotein, revealing new folding states.
arXiv research
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This paper focuses on the study of open curves in a manifold M, and proposes a reparameterization invariant metric on the space of such paths. We use the square root velocity function (SRVF) introduced by Srivastava et al. in [11] to define a reparameterization invariant metric on the space of immersions M' = Imm([0,1]…
This paper focuses on the study of open curves in a Riemannian manifold M, and proposes a reparametrization invariant metric on the space of such paths. We use the square root velocity function (SRVF) introduced by Srivastava et al. to define a Riemannian metric on the space of immersions M'=Imm([0,1],M) by pullback of…
A new method uses signatures to classify shapes efficiently.
TAEs discover slow modes but mix them with max variance modes.
The success of enhanced sampling molecular simulations that accelerate along collective variables (CVs) is predicated on the availability of variables coincident with the slow collective motions governing the long-time conformational dynamics of a system. It is challenging to intuit these slow CVs for all but the simpl…
Unified treatment of elastic metrics for curves in any dimension.