Publications
Kinetics of Phenol Escape from the Insulin R6 Hexamer
Antoszewski, Adam, Chatipat Lorpaiboon, John Strahan, and Aaron R. Dinner
Kim, Siyoung, and Gregory A. Voth
Stressed lipid droplets: How neutral lipids relieve surface tension and membrane expansion drives protein association
Kim, Siyoung, Myong In Oh, and Jessica MJ Swanson
Motile dislocations knead odd crystals into whorls
Modeling the Binding Mechanism of Remdesivir, Favilavir, and Ribavirin to SARS-CoV-2 RNA-Dependent RNA Polymerase
Fabian Byléhn, Cintia A. Menéndez, Gustavo R. Perez-Lemus, Walter Alvarado, and Juan J. de Pablo
Inverse Design of Self-Assembling Diamond Photonic Lattices from Anisotropic Colloidal Clusters
Yutao Ma, Joseph C. Aulicino, and Andrew L. Ferguson
Integrated Variational Approach to Conformational Dynamics: A
Robust Strategy for Identifying Eigenfunctions of Dynamical
Operators
Chatipat Lorpaiboon, Erik Henning Thiede, Robert J. Webber, Jonathan Weare, and Aaron R. Dinner
Molecular characterization of Ebselen binding activity to SARS-CoV-2 main protease
Cintia A. Menéndez, Fabian Byléhn, Gustavo R. Perez-Lemus, Walter Alvarado and Juan J. de Pablo
Crossover from Rouse to Reptation Dynamics in Salt-Free Polyelectrolyte Complex Coacervates
Boyuan Yu, Phillip M. Rauscher, Nicholas E. Jackson, Artem M. Rumyantsev, and Juan J. de Pablo
Prolate and oblate chiral liquid crystal spheroids
Monirosadat Sadati, Jose A. Martinez-Gonzalez, Ye Zhou , Nader Taheri Qazvini, Khia Kurtenbach, Xiao Li, Emre Bukusoglu, Rui Zhang , Nicholas L. Abbott, Juan Pablo Hernandez-Ortiz, and Juan J. de Pablo
MARTINI-Compatible Coarse-Grained Model for the Mesoscale Simulation of Peptoids
Mingfei Zhao, Janani Sampath, Sarah Alamdari, Gillian Shen, Chun-Long Chen, Christopher J. Mundy, Jim Pfaendtner, and Andrew L. Ferguson
Computationally Guided Tuning of Amino Acid Configuration Influences the Chiroptical Properties of Supramolecular Peptide-π-Peptide Nanostructures
Sayak Subhra Panda, Kirill Shmilovich, Andrew L. Ferguson, and John D. Tovar
Effect of Core Oligomer Length on the Phase Behavior and Assembly of π-Conjugated Peptides
Edward R. Jira, Kirill Shmilovich, Tejaswini S. Kale, Andrew Ferguson, John D. Tovar, and Charles M. Schroeder
Discovery of Self-Assembling π‑Conjugated Peptides by Active Learning-Directed Coarse-Grained Molecular Simulation
Kirill Shmilovich, Rachael A. Mansbach, Hythem Sidky, Olivia E. Dunne, Sayak Subhra Panda, John D. Tovar, and Andrew L. Ferguson
Controlling Supramolecular Chirality in Peptide−π-Peptide
Networks by Variation of the Alkyl Spacer Length
Sayak Subhra Panda, Kirill Shmilovich, Andrew L. Ferguson, and John D. Tovar