2021

Y.C. Xu; K. Knapp; K.N. Le; N.P. Schafer; M.S. Safari; A. Davtyan; P.G. Wolynes; P.G. Vekilov 2021 Frustrated peptide chains at the fibril tip control the kinetics of growth of amyloid-beta fibrils. Proceedings of the National Academy of Sciences of the United States of America (Volume 118, Issue 38, 09/13/2021)
L. Hernandez-Alvarez; A.B. Oliveira; J.E. Hernandez-Gonzalez; J. Chahine; P.G. Pascutti; A.S. de… 2021 Computational study on the allosteric mechanism of Leishmania major IF4E-1 by 4E-interacting protein-1; Unravelling the determinants of m(7)GTP cap recognition. Computational and Structural Biotechnology Journal (Volume 19, Page 2027-2044)
A.B. Oliveira; C.P. Estrada; E.L. Aiden; V.G. Contessoto; J.N. Onuchic 2021 Chromosome Modeling on Downsampled Hi-C Maps Enhances the Compartmentalization Signal. Journal of Physical Chemistry B (Volume 125, Issue 31, Page 8757-8767, 08/12/2021)
J. Tinnin; H. Aksu; Z.Q. Tong; P.Z. Zhang; E. Geva; B.D. Dunietz; X. Sun; M.S. Cheung 2021 CTRAMER: An open-source software package for correlating interfacial charge transfer rate constants with donor/acceptor geometries in organic photovoltaic materials. Journal of Chemical Physics (Volume 154, Issue 21, Article Number 214108, 06/07/2021)
S. Arzash; J.L Shivers; F.C. MacKintosh 2021 Shear-induced phase transition and critical exponents in three-dimensional fiber networks. Physical Review E (Volume 104, Issue 2, Article Number L022402, 08/17/2021)
M.D. Ediger; M. Gruebele; V. Lubchenko; P.G. Wolynes 2021 Glass Dynamics Deep in the Energy Landscape. Journal of Physical Chemistry B (Volume 125, Issue 32, Page 9052-9068, 08/19/2021)
Y.Y. Chen; A. Kramer; N.E. Charron; B.E. Husic; C. Clementi; F. Noe 2021 Machine learning implicit solvation for molecular dynamics. Journal of Chemical Physics (Volume 155, Issue 8, Article Number 084101, 08/28/2021)
J. Nde; P.Z. Zhang; J.C. Ezerski; W. Lu; K. Knapp; P.G. Wolynes; M.S. Cheung 2021 Coarse-Grained Modeling and Molecular Dynamics Simulations of Ca2+-Calmodulin. Frontiers in Molecular Biosciences (Volume 8, 08/24/2021)
H. Teimouri; T.N. Nguyen; A.B. Kolomeisky 2021 Single-cell stochastic modelling of the action of antimicrobial peptides on bacteria. Journal of The Royal Society Interface (Volume 18, Issue 182, Article Number 20210392, 09/15/2021)
J. Wang; N. Charron; B. Husic; S. Olsson; F. Noe; C. Clementi 2021 Multi-body effects in a coarse-grained protein force field. Journal of Chemical Physics (Volume 154, Issue 16, Article Number 164113, 04/28/2021)