A Multiscale Approach to Sampling Nascent Peptide Chains in the Ribosomal Exit Tunnel. - Vincent A. Voelz; Paula Petrone; Vijay S. Pande (Pacific Symposium on Biocomputing, 2009)

Predicting Peptide Structures in Native Proteins from Physical Simulations of Fragments. - Vincent A. Voelz; M. Scott Shell; Ken A. Dill (PLoS Comput. Biol., 2009)

Bayesian inference of conformational state populations from computational models and sparse experimental observables. - Vincent A. Voelz; Guangfeng Zhou (J. Comput. Chem., 2014)

Computational Screening and Selection of Cyclic Peptide Hairpin Mimetics by Molecular Simulation and Kinetic Network Models. - Asghar M. Razavi; William M. Wuest; Vincent A. Voelz (J. Chem. Inf. Model., 2014)

Molecular Simulation of Conformational Pre-Organization in Cyclic RGD Peptides. - Amanda E. Wakefield; William M. Wuest; Vincent A. Voelz (J. Chem. Inf. Model., 2015)

Computational and Experimental Evaluation of Designed β-Cap Hairpins Using Molecular Simulations and Kinetic Network Models. - Yunhui Ge; Brandon L. Kier; Niels H. Andersen; Vincent A. Voelz (J. Chem. Inf. Model., 2017)

Assigning Confidence to Molecular Property Prediction. - AkshatKumar Nigam; Robert Pollice; Matthew F. D. Hurley; Riley J. Hickman; Matteo Aldeghi; Naruki Yoshikawa; Seyone Chithrananda; Vincent A. Voelz; Alán Aspuru-Guzik (CoRR, 2021)

Stacking Gaussian processes to improve pKa predictions in the SAMPL7 challenge. - Robert M. Raddi; Vincent A. Voelz (J. Comput. Aided Mol. Des., 2021)

Solution-State Preorganization of Cyclic β-Hairpin Ligands Determines Binding Mechanism and Affinities for MDM2. - Yunhui Ge; Si Zhang; Mate Erdelyi; Vincent A. Voelz (J. Chem. Inf. Model., 2021)

Metal Cation-Binding Mechanisms of Q-Proline Peptoid Macrocycles in Solution. - Matthew F. D. Hurley; Justin D. Northrup; Yunhui Ge; Christian E. Schafmeister; Vincent A. Voelz (J. Chem. Inf. Model., 2021)

BICePs v2.0: Software for Ensemble Reweighting Using Bayesian Inference of Conformational Populations. - Robert M. Raddi; Yunhui Ge; Vincent A. Voelz (J. Chem. Inf. Model., 2023)

Simple Method to Optimize the Spacing and Number of Alchemical Intermediates in Expanded Ensemble Free Energy Calculations. - Dylan Novack; Robert M. Raddi; Si Zhang; Matthew F. D. Hurley; Vincent A. Voelz (J. Chem. Inf. Model., 2025)