Concept

Molecular mechanics

Related publications (32)

About
Privacy
Disclaimer

Graph Chatbot

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.

Molecular mechanics

Graph Chatbot

Chat with Graph Search

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

Charge fluctuations from molecular simulations in the constant-potential ensemble

Machine Learning-Guided Approach for Studying Solvation Environments

Revealing Single-Bond Anomeric Selectivity in Carbohydrate-Protein Interactions

Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting

Role of OH Intermediates during the Au Oxide Electro-Reduction at Low pH Elucidated by Electrochemical Surface-Enhanced Raman Spectroscopy and Implicit Solvent Density Functional Theory

Variational phase-field continuum model uncovers adhesive wear mechanisms in asperity junctions

Effect of solute-solute interactions on strengthening of random alloys from dilute to high entropy alloys

Bimolecular charge transfer reactions at and through the liquid-liquid interface

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC