List of works - Antonia S J S Mey

Analytical methods for structural ensembles and dynamics of intrinsically disordered proteins

scientific article

Best Practices for Alchemical Free Energy Calculations [Article v1.0]

scientific article published in 2020

Best Practices for Constructing, Preparing, and Evaluating Protein-Ligand Binding Affinity Benchmarks [Article v1.0]

scientific article published in 2022

BioSimSpace: An interoperable Python framework for biomolecular simulation

scientific article published on 22 November 2019

Blinded predictions of distribution coefficients in the SAMPL5 challenge

scientific article (publication date: November 2016)

Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge

scientific article published on 8 August 2016

Course Materials for an Introduction to Data-Driven Chemistry

scientific article published in 2023

Dynamic Profiling of β-Coronavirus 3CL M<sup>pro</sup> Protease Ligand-Binding Sites

scientific article published on 14 June 2021

Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A

scientific article

Dynamic properties of force fields

scientific article published in February 2015

EMMA: A Software Package for Markov Model Building and Analysis.

scientific article published on 18 June 2012

Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors

scientific article published on 12 March 2019

Elucidation of Nonadditive Effects in Protein-Ligand Binding Energies: Thrombin as a Case Study.

scientific article published in June 2016

Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations

scientific article published on 13 November 2017

Self-organized emergence of folded protein-like network structures from geometric constraints

scientific article published on 27 February 2020

Shedding Light on the Dock-Lock Mechanism in Amyloid Fibril Growth Using Markov State Models

scientific article published on 11 March 2015

Statistically optimal analysis of state-discretized trajectory data from multiple thermodynamic states ⬇️

scientific article

Variational Approach to Molecular Kinetics.

scientific article published on 6 March 2014

List of works by Antonia S J S Mey

Analytical methods for structural ensembles and dynamics of intrinsically disordered proteins

Best Practices for Alchemical Free Energy Calculations [Article v1.0]

Best Practices for Constructing, Preparing, and Evaluating Protein-Ligand Binding Affinity Benchmarks [Article v1.0]

BioSimSpace: An interoperable Python framework for biomolecular simulation

Blinded predictions of distribution coefficients in the SAMPL5 challenge

Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge

Course Materials for an Introduction to Data-Driven Chemistry

Dynamic Profiling of β-Coronavirus 3CL M<sup>pro</sup> Protease Ligand-Binding Sites

Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A

Dynamic properties of force fields

EMMA: A Software Package for Markov Model Building and Analysis.

Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors

Elucidation of Nonadditive Effects in Protein-Ligand Binding Energies: Thrombin as a Case Study.

Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations

Self-organized emergence of folded protein-like network structures from geometric constraints

Shedding Light on the Dock-Lock Mechanism in Amyloid Fibril Growth Using Markov State Models

Statistically optimal analysis of state-discretized trajectory data from multiple thermodynamic states ⬇️

Variational Approach to Molecular Kinetics.