List of works - Vincent A. Voelz

A molecular interpretation of 2D IR protein folding experiments with Markov state models

scientific article (publication date: 18 March 2014)

Adaptive Markov state model estimation using short reseeding trajectories

scientific article published on 01 January 2020

Atomistic folding simulations of the five-helix bundle protein λ(6−85).

scientific article

Bayesian inference of conformational state populations from computational models and sparse experimental observables

scientific article published on 24 September 2014

Calculation of rate spectra from noisy time series data.

scientific article

Computational and Experimental Evaluation of Designed β-Cap Hairpins Using Molecular Simulations and Kinetic Network Models

scientific article published on 14 June 2017

Computational screening and selection of cyclic peptide hairpin mimetics by molecular simulation and kinetic network models.

scientific article published on 2 May 2014

De novo structure prediction and experimental characterization of folded peptoid oligomers.

scientific article

Expanded Ensemble Methods Can be Used to Accurately Predict Protein-Ligand Relative Binding Free Energies

scientific article published on 13 September 2021

Exposing the Nucleation Site in α-Helix Folding: A Joint Experimental and Simulation Study

scientific article published on 14 February 2019

Fluorinated Aromatic Monomers as Building Blocks To Control α-Peptoid Conformation and Structure

scientific article published on 15 February 2019

Insights into Peptoid Helix Folding Cooperativity from an Improved Backbone Potential.

scientific article

Kinetic network models of tryptophan mutations in β-hairpins reveal the importance of non-native interactions

scientific article published in June 2015

Markov state model reveals folding and functional dynamics in ultra-long MD trajectories

scientific article

Metal Cation-Binding Mechanisms of Q-Proline Peptoid Macrocycles in Solution

scientific article published on 14 June 2021

Microcanonical coarse-graining of the kinetic Ising model

scientific article published on 01 February 2020

Microsecond simulations of mdm2 and its complex with p53 yield insight into force field accuracy and conformational dynamics.

scientific article

Model Selection Using BICePs: A Bayesian Approach for Force Field Validation and Parameterization

scientific article published on 23 March 2018

Molecular Simulation of Conformational Pre-Organization in Cyclic RGD Peptides

scientific article

Molecular simulation of ab initio protein folding for a millisecond folder NTL9(1-39)

scientific article

Molecular simulations and free-energy calculations suggest conformation-dependent anion binding to a cytoplasmic site as a mechanism for Na+/K+-ATPase ion selectivity

scientific article published on 6 June 2017

Precisely tuneable energy transfer system using peptoid helix-based molecular scaffold

scientific article

Predicting peptide structures in native proteins from physical simulations of fragments

scientific article

Probing antibody internal dynamics with fluorescence anisotropy and molecular dynamics simulations

scientific article published on 8 February 2013

Reconciling Simulated Ensembles of Apomyoglobin with Experimental Hydrogen/Deuterium Exchange Data Using Bayesian Inference and Multiensemble Markov State Models

scientific article published on 23 January 2020

Simulations of the regulatory ACT domain of human phenylalanine hydroxylase unveil its mechanism of phenylalanine binding

scientific article published in Journal of Biological Chemistry

Site-Specific Immuno-PET Tracer to Image PD-L1

scientific article published on 25 March 2019

Slow unfolded-state structuring in Acyl-CoA binding protein folding revealed by simulation and experiment

scientific article (publication date: August 2012)

Surprisal Metrics for Quantifying Perturbed Conformational Dynamics in Markov State Models

scientific article published in December 2014

Taming the complexity of protein folding ⬇️

scientific article published on February 1, 2011

The protein folding problem: when will it be solved?

scientific article

Unfolded-state dynamics and structure of protein L characterized by simulation and experiment

scientific article

List of works by Vincent A. Voelz

A molecular interpretation of 2D IR protein folding experiments with Markov state models

Adaptive Markov state model estimation using short reseeding trajectories

Atomistic folding simulations of the five-helix bundle protein λ(6−85).

Bayesian inference of conformational state populations from computational models and sparse experimental observables

Calculation of rate spectra from noisy time series data.

Computational and Experimental Evaluation of Designed β-Cap Hairpins Using Molecular Simulations and Kinetic Network Models

Computational screening and selection of cyclic peptide hairpin mimetics by molecular simulation and kinetic network models.

De novo structure prediction and experimental characterization of folded peptoid oligomers.

Expanded Ensemble Methods Can be Used to Accurately Predict Protein-Ligand Relative Binding Free Energies

Exposing the Nucleation Site in α-Helix Folding: A Joint Experimental and Simulation Study

Fluorinated Aromatic Monomers as Building Blocks To Control α-Peptoid Conformation and Structure

Insights into Peptoid Helix Folding Cooperativity from an Improved Backbone Potential.

Kinetic network models of tryptophan mutations in β-hairpins reveal the importance of non-native interactions

Markov state model reveals folding and functional dynamics in ultra-long MD trajectories

Metal Cation-Binding Mechanisms of Q-Proline Peptoid Macrocycles in Solution

Microcanonical coarse-graining of the kinetic Ising model

Microsecond simulations of mdm2 and its complex with p53 yield insight into force field accuracy and conformational dynamics.

Model Selection Using BICePs: A Bayesian Approach for Force Field Validation and Parameterization

Molecular Simulation of Conformational Pre-Organization in Cyclic RGD Peptides

Molecular simulation of ab initio protein folding for a millisecond folder NTL9(1-39)

Molecular simulations and free-energy calculations suggest conformation-dependent anion binding to a cytoplasmic site as a mechanism for Na+/K+-ATPase ion selectivity

Precisely tuneable energy transfer system using peptoid helix-based molecular scaffold

Predicting peptide structures in native proteins from physical simulations of fragments

Probing antibody internal dynamics with fluorescence anisotropy and molecular dynamics simulations

Reconciling Simulated Ensembles of Apomyoglobin with Experimental Hydrogen/Deuterium Exchange Data Using Bayesian Inference and Multiensemble Markov State Models

Simulations of the regulatory ACT domain of human phenylalanine hydroxylase unveil its mechanism of phenylalanine binding

Site-Specific Immuno-PET Tracer to Image PD-L1

Slow unfolded-state structuring in Acyl-CoA binding protein folding revealed by simulation and experiment

Surprisal Metrics for Quantifying Perturbed Conformational Dynamics in Markov State Models

Taming the complexity of protein folding ⬇️

The protein folding problem: when will it be solved?

Unfolded-state dynamics and structure of protein L characterized by simulation and experiment