Calculation of the water-cyclohexane transfer free energies of neutral amino acid side-chain analogs using the OPLS all-atom force field. - Justin L. MacCallum; D. Peter Tieleman (J. Comput. Chem., 2003)

Domain coupling in the ABC transporter system BtuCD/BtuF: molecular dynamics simulation, normal mode analysis and protein-protein docking. - Christian Kandt; Eliud O. Oloo; D. Peter Tieleman (HPCS, 2007)

Modifying the OPLS-AA force field to improve hydration free energies for several amino acid side chains using new atomic charges and an off-plane charge model for aromatic residues. - Zhitao Xu; Harry H. Luo; D. Peter Tieleman (J. Comput. Chem., 2007)

Molecular simulation of multistate peptide dynamics: A comparison between microsecond timescale sampling and multiple shorter trajectories. - Luca Monticelli; Eric J. Sorin; D. Peter Tieleman; Vijay S. Pande; Giorgio Colombo 001 (J. Comput. Chem., 2008)

Combination of the CHARMM27 force field with united-atom lipid force fields. - Nicolas Sapay; D. Peter Tieleman (J. Comput. Chem., 2011)

ProLint: a web-based framework for the automated data analysis and visualization of lipid-protein interactions. - Besmir Sejdiu; D. Peter Tieleman (Nucleic Acids Res., 2021)

Supramolecular Organization of SARS-CoV and SARS-CoV-2 Virions Revealed by Coarse-Grained Models of Intact Virus Envelopes. - Beibei Wang; Changqing Zhong; D. Peter Tieleman (J. Chem. Inf. Model., 2022)

CHARMM-GUI Bicelle Builder: An Extension of Membrane Builder for Modeling and Simulation of Bicelle Systems. - Seonghan Kim; Nathan R. Kern; Lauren Paolucci; Alan Jaemin Jo; Christopher P. Baryiames; D. Peter Tieleman; Linda Columbus; Wonpil Im (J. Chem. Inf. Model., 2025)