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A unified energy-optimality criterion predicts human navigation paths and speeds.

ABSTRACT: Navigating our physical environment requires changing directions and turning. Despite its ecological importance, we do not have a unified theoretical account of non-straight-line human movement. Here, we present a unified optimality criterion that predicts disparate non-straight-line walking phenomena, with straight-line walking as a special case. We first characterized the metabolic cost of turning, deriving the cost landscape as a function of turning radius and rate. We then generalized this cost landscape to arbitrarily complex trajectories, allowing the velocity direction to deviate from body orientation (holonomic walking). We used this generalized optimality criterion to mathematically predict movement patterns in multiple contexts of varying complexity: walking on prescribed paths, turning in place, navigating an angled corridor, navigating freely with end-point constraints, walking through doors, and navigating around obstacles. In these tasks, humans moved at speeds and paths predicted by our optimality criterion, slowing down to turn and never using sharp turns. We show that the shortest path between two points is, counterintuitively, often not energy-optimal, and, indeed, humans do not use the shortest path in such cases. Thus, we have obtained a unified theoretical account that predicts human walking paths and speeds in diverse contexts. Our model focuses on walking in healthy adults; future work could generalize this model to other human populations, other animals, and other locomotor tasks.

SUBMITTER: Brown GL

PROVIDER: S-EPMC8307777 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:The free energy of a process is the fundamental quantity that determines its spontaneity or propensity at a given temperature. In particular, the binding free energy of a drug candidate to its biomolecular target is used as an objective quantity in drug design. Recently, binding kinetics-rates of association (k on) and dissociation (k off)-have also demonstrated utility for their ability to predict efficacy and in some cases have been shown to be more predictive than the binding free energy alone. Some methods exist to calculate binding kinetics from molecular simulations, although these are typically more difficult to calculate than the binding affinity as they depend on details of the transition path ensemble. Assessing these rate constants can be difficult, due to uncertainty in the definition of the bound and unbound states, large error bars and the lack of experimental data. As an additional consistency check, rate constants from simulation can be used to calculate free energies (using the log of their ratio) which can then be compared to free energies obtained experimentally or using alchemical free energy perturbation. However, in this calculation it is not straightforward to account for common, practical details such as the finite simulation volume or the particular definition of the "bound" and "unbound" states. Here we derive a set of correction terms that can be applied to calculations of binding free energies using full reactive trajectories. We apply these correction terms to revisit the calculation of binding free energies from rate constants for a host-guest system that was part of a blind prediction challenge, where significant deviations were observed between free energies calculated with rate ratios and those calculated from alchemical perturbation. The correction terms combine to significantly decrease the error with respect to computational benchmarks, from 3.4 to 0.76 kcal/mol. Although these terms were derived with weighted ensemble simulations in mind, some of the correction terms are generally applicable to free energies calculated using physical pathways via methods such as Markov state modeling, metadynamics, milestoning, or umbrella sampling.

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A unified energy-optimality criterion predicts human navigation paths and speeds.

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