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The modeling of conformations and dynamics of (bio)polymers is of primaryimportance for understanding physicochemical properties of soft matter.Although short-range interactions such as covalent and hydrogen bonding controlthe local arrangement of polymers, non-covalent interactions play a dominantrole in determining the global conformations. Here we focus on how theinclusion of many-body effects in van der Waals dispersion affects the outcomeof geometry optimizations and molecular dynamics simulations of model polymers.We find that delocalized force contributions are key to explore theconformational landscape, as they induce an anisotropic polarization responsewhich efficiently guides the conformation towards globally optimizedstructures. This is in contrast with the commonly used pair-wise approach,where the atomic polarizabilities lack information on the global geometry. Weshow that such local approximation causes the conformational search to beobstructed by conformations with unphysically limited spatial symmetry, whilethe many-body formalism strongly reduces the roughness of the potential energylandscape.

Anisotropic van der Waals Dispersion Forces in Polymers: Structural Symmetry Breaking Leads to Enhanced Conformational Search