Publication

Tools to study molecules in high electric fields : ab-initio molecular dynamics studies of selectivity in a potassium channel and the catalytic efficiency of a DNA repair enzyme

Graph Chat

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

Tools to study molecules in high electric fields : ab-initio molecular dynamics studies of selectivity in a potassium channel and the catalytic efficiency of a DNA repair enzyme

Chat with Graph Search

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Structural heterogeneity of the ion and lipid channel TMEM16F

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

From Sequence to Dynamics to Function: Computational Design of Allostery and Ligand Selectivity in G-Protein Coupled Receptors

Investigating the intra-molecular and inter-molecular effects of post-translational modifications on intrinsically disordered protein regions and structured protein regions

From Surfactants to 3D Printing: How Ion-Chelator Pair Interactions Affect the Mechanical Properties of Bioinspired Materials

Computational drug development for membrane protein targets

Efficient and insightful descriptors for representing molecular and material space

Development of tools and methods for protein identification: From single molecules to in vivo applications

Optimality principles for the analysis of biological processes across scales: From enzyme kinetics to microbiome dynamics

Automated all-functionals infrared and Raman spectra

Oxidation processes and me

Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

Opportunities and challenges in design and optimization of protein function

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Computational Studies on the Stability of Organic-Inorganic Hybrid Halide Lead Perovskites

Engineering novel protein interactions with therapeutic potential using deep learning-guided surface design

Rescue of secretion of rare-disease-associated misfolded mutant glycoproteins in UGGT1 knock-out mammalian cells

Organ-specific biotransformation in salmonids: Insight into intrinsic enzyme activity and biotransformation of three micropollutants