List of works - Bert L de Groot

A pharmacological master key mechanism that unlocks the selectivity filter gate in K+ channels ⬇️

scientific article published on 01 February 2019

A β-barrel for oil transport through lipid membranes: Dynamic NMR structures of AlkL

scientific article published on 19 August 2020

ATP–Magnesium Coordination: Protein Structure-Based Force Field Evaluation and Corrections

scientific article published on 22 February 2021

Alchemical Free Energy Calculations for Nucleotide Mutations in Protein-DNA Complexes.

scientific article published on 10 November 2017

Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'.

scientific article published on 20 June 2019

Consistent Prediction of Mutation Effect on Drug Binding in HIV-1 Protease Using Alchemical Calculations

article

Direct Detection of Bound Ammonium Ions in the Selectivity Filter of Ion Channels by Solid-State NMR

scientific article published in 2022

Direct knock-on of desolvated ions governs strict ion selectivity in K+ channels

scientific article published on 20 July 2018

GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design

scientific article published on 30 March 2022

Identification of kinetic order parameters for non-equilibrium dynamics

scientific article published on 01 April 2019

Interpretation of Interfacial Protein Spectra with Enhanced Molecular Simulation Ensembles

scientific article published on 14 December 2018

Mechanistic Insights into Microsecond Time-Scale Motion of Solid Proteins Using Complementary 15N and 1H Relaxation Dispersion Techniques

scientific article published on 08 January 2019

Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software

scientific article published on 24 November 2020

On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size

scientific article published on 19 August 2020

Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset

scientific article published on 01 November 2019

Pre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Design

scientific article published in 2022

Quantifying Asymmetry of Multimeric Proteins

scientific article published on 19 September 2018

Resolving the Atomistic Modes of Anle138b Inhibitory Action on Peptide Oligomer Formation

scientific article

Structural basis for antibiotic action of the B1 antivitamin 2'-methoxy-thiamine

scientific article published on 24 August 2020

The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations

scientific article published on 27 January 2020

The conduction pathway of potassium channels is water free under physiological conditions

scientific article published on 31 July 2019

List of works by Bert L de Groot