Exploring Valleys without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust On-the-Fly Bias Domain Restriction

Dama, James F.; Hocky, Glen M.; Sun, Rui; Voth, Gregory A.

doi:10.1021/acs.jctc.5b00907

Title: Exploring Valleys without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust On-the-Fly Bias Domain Restriction

Journal Article · Fri Nov 20 00:00:00 EST 2015 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.5b00907· OSTI ID:1226572

Dama, James F. ^[1]; Hocky, Glen M. ^[2]; Sun, Rui ^[2]; Voth, Gregory A. ^[1]

Department of Chemistry, James Franck Institute, Institute for Biophysical Dynamics, and Computation Institute, The University of Chicago, Chicago, Illinois 60637, United States, Center for Nonlinear Studies, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States
Department of Chemistry, James Franck Institute, Institute for Biophysical Dynamics, and Computation Institute, The University of Chicago, Chicago, Illinois 60637, United States

Metadynamics is an enhanced sampling method designed to flatten free energy surfaces uniformly. However, the highest-energy regions are often irrelevant to study and dangerous to explore because systems often respond irreversibly in unforeseen ways in response to driving forces in these regions, spoiling the sampling. Introducing an on-the-fly domain restriction allows metadynamics to flatten only up to a specified energy level and no further, improving efficiency and safety while decreasing the pressure on practitioners to design collective variables that are robust to otherwise irrelevant high energy driving. Here this paper describes a new method that achieves this using sequential on-the-fly estimation of energy wells and redefinition of the metadynamics hill shape, termed metabasin metadynamics. The energy level may be defined a priori or relative to unknown barrier energies estimated on the fly. Altering only the hill ensures that the method is compatible with many other advances in metadynamics methodology. The hill shape has a natural interpretation in terms of multiscale dynamics and the computational overhead in simulation is minimal when studying systems of any reasonable size, for instance proteins or other macromolecules. Ultimately, three example applications show that the formula is accurate and robust to complex dynamics, making metadynamics significantly more forgiving with respect to CV quality and thus more feasible to apply to the most challenging biomolecular systems.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: National Science Foundation (NSF); National Institutes of Health (NIH); USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC52-06NA25396; CHE-1136709; CHE-1465248; R01-GM053148; ACI-1053575

OSTI ID:: 1226572

Alternate ID(s):: OSTI ID: 1282054; OSTI ID: 1418757

Report Number(s):: LA-UR-15-27322

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Vol. 11 Journal Issue: 12; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 25 works

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