Discovering mountain passes via torchlight: methods for the definition of reaction coordinates and pathways in complex macromolecular reactions von Rohrdanz, Mary A, Zheng, Wenwei, Clementi, Cecilia

Volltext

Determination of reaction coordinates via locally scaled diffusion map von Rohrdanz, Mary A., Zheng, Wenwei, Maggioni, Mauro, Clementi, Cecilia

Volltext

Multiscale approach to the determination of the photoactive yellow protein signaling state ensemble von A Rohrdanz, Mary, Zheng, Wenwei, Lambeth, Bradley, Vreede, Jocelyne, Clementi, Cecilia

Volltext

Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory von Herbert, John M, Jacobson, Leif D, Un Lao, Ka, Rohrdanz, Mary A

Volltext

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-tra... von Rohrdanz, Mary A., Martins, Katie M., Herbert, John M.

Volltext

Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory von Rohrdanz, Mary A, Herbert, John M

Volltext

Rapid Exploration of Configuration Space with Diffusion-Map-Directed Molecular Dynamics von Zheng, Wenwei, Rohrdanz, Mary A, Clementi, Cecilia

Volltext

Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory von Lange, Adrian W, Rohrdanz, Mary A, Herbert, John M

Volltext

TransVar: a multilevel variant annotator for precision genomics von Zhou, Wanding, Chen, Tenghui, Chong, Zechen, Rohrdanz, Mary A, Melott, James M, Wakefield, Chris, Zeng, Jia, Weinstein, John N, Meric-Bernstam, Funda, Mills, Gordon B, Chen, Ken

Volltext

Polymer reversal rate calculated via locally scaled diffusion map von Zheng, Wenwei, Rohrdanz, Mary A., Maggioni, Mauro, Clementi, Cecilia

Volltext

RPPA SPACE: an R package for normalization and quantitation of Reverse-Phase Protein Array data von Shehwana, Huma, Kumar, Shwetha V, Melott, James M, Rohrdanz, Mary A, Wakefield, Chris, Ju, Zhenlin, Siwak, Doris R, Lu, Yiling, Broom, Bradley M, Weinstein, John N, Mills, Gordon B, Akbani, Rehan

Volltext

Delineation of Folding Pathways of a β-Sheet Miniprotein von Zheng, Wenwei, Qi, Bo, Rohrdanz, Mary A, Caflisch, Amedeo, Dinner, Aaron R, Clementi, Cecilia

Volltext

Molecular recognition of DNA by ligands: roughness and complexity of the free energy profile von Zheng, Wenwei, Vargiu, Attilio Vittorio, Vargiu, Attlio Vittorio, Rohrdanz, Mary A, Carloni, Paolo, Clementi, Cecilia

Volltext

Publisher's Note: “Molecular recognition of DNA by ligands: Roughness and complexity of the free energy profile” [J. Chem. Phys. 139, 145102 (2013)] von Zheng, Wenwei, Vargiu, Attilio Vittorio, Rohrdanz, Mary A., Carloni, Paolo, Clementi, Cecilia

Volltext

Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory von Lange, Adrian W, Rohrdanz, Mary A, Herbert, John M

Volltext

Controlled spontaneous emission von Lee, Jae-Seung, Rohrdanz, Mary A, Khitrin, A K

Volltext

Multiscale Approach to the Determination of the Photoactive Yellow Protein Signaling State Ensemble: e1003797 von Rohrdanz, Mary A, Zheng, Wenwei, Lambeth, Bradley, Vreede, Jocelyne, Clementi, Cecilia

Volltext

TransVar: a trans-level variant annotator for precision genomics von Zhou, Wanding, Chen, Tenghui, Chong, Zechen, Rohrdanz, Mary A., Melott, James M., Wakefield, Chris, Zeng, Jia, Weinstein, John N., Meric-Bernstam, Funda, Mills, Gordon B., Chen, Ken

Volltext

Simultaneous benchmarking of ground- and excited-state propertieswith long-range-corrected density functional theory von Rohrdanz, Mary A., Herbert, John M.

Volltext

Delineation of folding pathways of a β-sheet miniprotein von Zheng, W, Qi, B, Rohrdanz, M A, Caflisch, A, Dinner, A R, Clementi, C

Volltext