Publications

View Jim Pfaendtner’s Google Scholar profile for a complete listing of citations and work.

Recent highlights

• Rational Design of Novel Biomimetic Sequence-Defined Polymers for Mineralization Applications, Kaylyn Torkelson, Nada Y. Naser, Xin Qi, Zhiliang Li, Wenchao Yang, Karthik Pushpavanam, Chun-Long Chen, François Baneyx, and Jim Pfaendtner, Chemistry of Materials

• Role of Surface Features on the Initial Dissolution of CH3NH3PbI3 Perovskite in Liquid Water: An Ab Initio Molecular Dynamics Study, Nadia N. Intan and Jim Pfaendtner, ACS Nano

• Efficient 3D Molecular Design with an E(3) Invariant Transformer VAE, Orion Dollar, Nisarg Joshi, Jim Pfaendtner, and David A. C. Beck, Journal of Physical Chemistry A

• Origins of Conformational Heterogeneity in Peptoid Helices Formed by Chiral N-1-Phenylethyl Sidechains, Sarah Alamdari and Jim Pfaendtner, Journal of Physical Chemistry B

FEATURED METHODS IN COMPUTATIONAL MOLECULAR SCIENCE

• Exhaustively Sampling Peptide Adsorption With Metadynamics, Michael Deighan and Jim Pfaendtner, Langmuir

• Efficient Sampling of High-Dimensional Free-Energy Landscapes with Parallel Bias Metadynamics, Jim Pfaendtner and Massimiliano Bonomi, JCTC

• Efficient Simulation of Explicitly Solvated Proteins in the Well-Tempered Ensemble, Michael Deighan, Massimiliano Bonomi, and Jim Pfaendtner, JCTC

• New Approach for Investigating Reaction Dynamics and Rates with Ab Initio Calculations, Kelly L. Fleming, Pratyush Tiwary, and Jim Pfaendtner, J. Phys. Chem. A

• The General AMBER Force Field (GAFF) Can Accurately Predict Thermodynamic and Transport Properties of Many Ionic Liquids, K. G. Sprenger, Vance W. Jaeger, and Jim Pfaendtner, J. Phys. Chem B