Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers. - Ramkumar V. Vadali; Yan Shi; Sameer Kumar 001; Laxmikant V. Kalé; Mark E. Tuckerman; Glenn J. Martyna (J. Comput. Chem., 2004)

Fine-grained parallelization of the Car - Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer. - Eric J. Bohm; Abhinav Bhatele; Laxmikant V. Kalé; Mark E. Tuckerman; Sameer Kumar 001; John A. Gunnels; Glenn J. Martyna (IBM J. Res. Dev., 2008)

Dynamical Spatial Warping: A Novel Method for the Conformational Sampling of Biophysical Structure. - Peter Minary; Mark E. Tuckerman; Glenn J. Martyna (SIAM J. Sci. Comput., 2008)

Car-Parrinello Method. - Mark E. Tuckerman; Eric J. Bohm; Laxmikant V. Kalé; Glenn J. Martyna (Encyclopedia of Parallel Computing, 2011)

The curse of dimensionality loses its power. - Mark E. Tuckerman (Nat. Comput. Sci., 2022)

Geometric Deep Learning for Molecular Crystal Structure Prediction. - Michael Kilgour; Jutta Rogal; Mark E. Tuckerman (CoRR, 2023)

An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package. - Shitanshu Bajpai; Brian K. Petkov; Muchen Tong; Charlles R. A. Abreu; Nisanth N. Nair; Mark E. Tuckerman (J. Comput. Chem., 2023)

Multi-Type Point Cloud Autoencoder: A Complete Equivariant Embedding for Molecule Conformation and Pose. - Michael Kilgour; Jutta Rogal; Mark E. Tuckerman (CoRR, 2024)

On the design space between molecular mechanics and machine learning force fields. - Yuanqing Wang; Kenichiro Takaba; Michael S. Chen; Marcus Wieder; Yuzhi Xu; Tong Zhu; John Z. H. Zhang; Arnav Nagle; Kuang Yu; Xinyan Wang; Daniel J. Cole; Joshua A. Rackers; et al. (CoRR, 2024)