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Journal of Chemical Theory and Computation

Published by: American Chemical Society

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Center for Molecular Imaging and Biotechnology (4)
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GSK Faculty (4)
Sloan Kettering Institute Faculty (4)
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OpenPathSampling: A Python framework for path sampling simulations. 1. Basics

Review

Swenson, D. W. H.; Prinz, J. H.; Noe, F.; Chodera, J. D.; Bolhuis, P. G.
Journal of Chemical Theory and Computation (2019)

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Binding thermodynamics of host-guest systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative

Journal Article

Slochower, D. R.; Henriksen, N. M.; Wang, L. P.; Chodera, J. D.; Mobley, D. L.; Gilson, M. K.
Journal of Chemical Theory and Computation (2019)

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OpenPathSampling: A Python framework for path sampling simulations. 2. Building and customizing path ensembles and sample schemes

Review

Swenson, D. W. H.; Prinz, J. H.; Noe, F.; Chodera, J. D.; Bolhuis, P. G.
Journal of Chemical Theory and Computation (2019)

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Toward learned chemical perception of force field typing rules

Journal Article

Zanette, C.; Bannan, C. C.; Bayly, C. I.; Fass, J.; Gilson, M. K.; Shirts, M. R.; Chodera, J. D.; Mobley, D. L.
Journal of Chemical Theory and Computation (2019)

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Journal of Chemical Theory and Computation – authorized name for:

Name	ISSN / ISBN	Publisher
Journal of Chemical Theory and Computation	1549-9626	American Chemical Society
Journal of Chemical Theory and Computation	15499618	American Chemical Society
Journal of Chemical Theory and Computation	1549-9618	American Chemical Society
Journal of Chemical Theory and Computation	1549-9618	American Chemical Society
Journal of Chemical Theory and Computation	1549-9618	American Chemical Society
Journal of Chemical Theory and Computation	1549-9618	American Chemical Society